4-ethyl-1-(1-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 636943
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-3-19-10-11-20(9-8-16(19)21)17(22)15-12-13-6-4-5-7-14(13)18(15)2/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: UPPIIFZDBNOYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(1-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-(1-methylindole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[(1-methyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0543659
• LogD (pH = 7.4): 1.054366
• Log P: 1.054366
• 摩尔折射率: 85.9697 cm^3
• 极化性: 33.500008 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.14
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1