1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 453265
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-6-7-17-16(12-14)15(2)18(21-17)19(24)23-10-5-8-20(25,9-11-23)13-22(3)4/h6-7,12,21,25H,5,8-11,13H2,1-4H3
• InChIKey: NAMVGBSMUUMDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.65541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1808984
• LogD (pH = 7.4): 0.327857
• Log P: 2.0946796
• 摩尔折射率: 102.2538 cm^3
• 极化性: 39.90006 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.29
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3