2,3-dimethyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-7-carboxamide

• ChemBase编号: 353582
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCN1Cc2c(OC(C1)C)cccc2)C)C
• Canonical SMILES: CC1CN(CCNC(=O)c2cccc3c2[nH]c(c3C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15-13-26(14-18-7-4-5-10-21(18)28-15)12-11-24-23(27)20-9-6-8-19-16(2)17(3)25-22(19)20/h4-10,15,25H,11-14H2,1-3H3,(H,24,27)
• InChIKey: DCKVMJUPUIFDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.850405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.89652
• LogD (pH = 7.4): 3.438292
• Log P: 3.6898034
• 摩尔折射率: 112.8552 cm^3
• 极化性: 44.035774 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.76
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4