7-chloro-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 323128
• Molecular Formular: C22H27ClN4O2
• Molecular Mass: 414.92838
• Monoisotopic Mass: 414.1822538
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27ClN4O2/c1-25-19-6-5-17(13-18(19)21(24-25)22(28)26-8-2-3-9-26)27-10-11-29-20-7-4-16(23)12-15(20)14-27/h4,7,12,17H,2-3,5-6,8-11,13-14H2,1H3
• InChIKey: LNYVLBZBHQBZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3788683
• LogD (pH = 7.4): 2.836221
• Log P: 3.0284436
• Molar Refractivity: 125.8238 cm^3
• Polarizability: 43.32763 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -4.65
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2