N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase ID: 384983
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCCN1Cc2c(OC(C1)C)cccc2)cccc3
• Canonical SMILES: CC1CN(CCNC(=O)C2CCCc3c2[nH]c2c3cccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-17-15-28(16-18-7-2-5-12-23(18)30-17)14-13-26-25(29)21-10-6-9-20-19-8-3-4-11-22(19)27-24(20)21/h2-5,7-8,11-12,17,21,27H,6,9-10,13-16H2,1H3,(H,26,29)
• InChIKey: BUYCTCTVLCYXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• Synonyms: N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0864012
• LogD (pH = 7.4): 3.6466208
• Log P: 3.9142375
• Molar Refractivity: 119.0077 cm^3
• Polarizability: 47.28674 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.47
• LOG S: -5.54
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4