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

• ChemBase编号: 487433
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCN1CCCCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCN1CCCCCC1
• InChI: InChI=1S/C21H31N3O/c1-15-12-16(2)21-19(13-15)18(17(3)23-21)14-20(25)22-8-11-24-9-6-4-5-7-10-24/h12-13,23H,4-11,14H2,1-3H3,(H,22,25)
• InChIKey: ZDLIQGKSISZLHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.137669
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.515433
• LogD (pH = 7.4): 2.1500869
• Log P: 3.666473
• 摩尔折射率: 105.1652 cm^3
• 极化性: 41.286808 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.76
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5