1-[(1-methyl-1H-indol-3-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 665972
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(=O)N(CC1)CCOc1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-24-17-19(21-9-5-6-10-22(21)24)18-25-12-11-23(27)26(14-13-25)15-16-28-20-7-3-2-4-8-20/h2-10,17H,11-16,18H2,1H3
• InChIKey: JHTWNUFFWTUJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-indol-3-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-methylindol-3-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(1-methyl-1H-indol-3-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.020688655
• LogD (pH = 7.4): 1.6555383
• Log P: 3.0650108
• 摩尔折射率: 111.5667 cm^3
• 极化性: 44.334587 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.18
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6