N,N-dimethyl-1-[(6-methylquinolin-5-yl)methyl]azepan-4-amine

• ChemBase编号: 616855
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C19H27N3/c1-15-8-9-19-17(7-4-11-20-19)18(15)14-22-12-5-6-16(10-13-22)21(2)3/h4,7-9,11,16H,5-6,10,12-14H2,1-3H3
• InChIKey: OPSWTJQFLGBYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[(6-methylquinolin-5-yl)methyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[(6-methylquinolin-5-yl)methyl]azepan-4-amine
• 别名: N,N-dimethyl-1-[(6-methyl-5-quinolinyl)methyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.052457
• LogD (pH = 7.4): -0.7674912
• Log P: 3.1298873
• 摩尔折射率: 93.6589 cm^3
• 极化性: 37.723553 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 2.68
• LOG S: -2.65
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3