N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)azepan-4-amine

• ChemBase编号: 645242
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H25N3O/c1-19(2)15-8-6-11-21(12-10-15)18(22)17-13-14-7-4-5-9-16(14)20(17)3/h4-5,7,9,13,15H,6,8,10-12H2,1-3H3
• InChIKey: MAHPYLYZPJIVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(1-methyl-1H-indole-2-carbonyl)azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-(1-methylindole-2-carbonyl)azepan-4-amine
• 别名: N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-azepanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.378925
• LogD (pH = 7.4): -0.3070251
• Log P: 2.0578463
• 摩尔折射率: 90.8862 cm^3
• 极化性: 35.69377 Å^3
• 极化表面积: 28.48 Å^2