2-(2-oxoazepan-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 377814
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: O=C(CN1CCCCCC1=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-9-16(20-17(10-13)14(2)15(3)22-20)11-21-18(24)12-23-8-6-4-5-7-19(23)25/h9-10,22H,4-8,11-12H2,1-3H3,(H,21,24)
• InChIKey: FGDTWVBZVNEZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxoazepan-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2-oxoazepan-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(2-oxoazepan-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.670726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.47756
• LogD (pH = 7.4): 2.47756
• Log P: 2.47756
• 摩尔折射率: 100.0913 cm^3
• 极化性: 39.082054 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.08
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4