5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 365654
• Molecular Formular: C24H32ClN5O3
• Molecular Mass: 473.99558
• Monoisotopic Mass: 473.21936759
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H32ClN5O3/c1-28-21-4-3-19(30-10-13-33-22-5-2-18(25)14-17(22)16-30)15-20(21)23(27-28)24(31)26-6-7-29-8-11-32-12-9-29/h2,5,14,19H,3-4,6-13,15-16H2,1H3,(H,26,31)
• InChIKey: AKDRDUYGBCFILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04609181
• LogD (pH = 7.4): 1.9948996
• Log P: 2.199114
• Molar Refractivity: 140.4797 cm^3
• Polarizability: 49.244473 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.02
• LOG S: -3.83
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5