1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 450739
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C19H29N3/c1-14-15(2)20-19-16(7-5-9-18(14)19)13-22-11-6-8-17(10-12-22)21(3)4/h5,7,9,17,20H,6,8,10-13H2,1-4H3
• InChIKey: JZGRNHWVSLILAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6749384
• LogD (pH = 7.4): -0.3449843
• Log P: 3.270556
• 摩尔折射率: 95.9738 cm^3
• 极化性: 38.06911 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.11
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 3