2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]ethan-1-one

• ChemBase编号: 713014
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(c2c1cccc2CC)CC(=O)N1CCC(N(C)C)CCC1)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(CC(=O)N1CCCC(CC1)N(C)C)cc2C(=O)C
• InChI: InChI=1S/C22H31N3O2/c1-5-17-8-6-10-19-20(16(2)26)14-25(22(17)19)15-21(27)24-12-7-9-18(11-13-24)23(3)4/h6,8,10,14,18H,5,7,9,11-13,15H2,1-4H3
• InChIKey: SNHRWIAZLJDJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetyl-7-ethylindol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]ethanone
• 别名: 1-(1-{2-[4-(dimethylamino)-1-azepanyl]-2-oxoethyl}-7-ethyl-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.821277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.96288913
• LogD (pH = 7.4): 0.10900451
• Log P: 2.4738832
• 摩尔折射率: 109.8821 cm^3
• 极化性: 43.320286 Å^3
• 极化表面积: 45.55 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5