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

• ChemBase编号: 572449
• 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(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-24-16-19(21-5-3-4-6-22(21)24)17-25-12-11-23(27)26(14-13-25)15-18-7-9-20(28-2)10-8-18/h3-10,16H,11-15,17H2,1-2H3
• InChIKey: FLKGABQBESGECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-[(1-methylindol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(1-methyl-1H-indol-3-yl)methyl]-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): -0.15375556
• LogD (pH = 7.4): 1.4877391
• Log P: 2.9877632
• 摩尔折射率: 112.0903 cm^3
• 极化性: 44.329678 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -0.98
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4