2-(4-methoxyphenyl)-7-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

• ChemBase编号: 764781
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCCN(CC1)C
• InChI: InChI=1S/C24H29N3O/c1-18-5-6-20-16-21(17-27-12-4-11-26(2)13-14-27)24(25-23(20)15-18)19-7-9-22(28-3)10-8-19/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: FPAIBLLVIAPLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-7-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
• IUPAC传统名: 2-(4-methoxyphenyl)-7-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
• 别名: 2-(4-methoxyphenyl)-7-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65718037
• LogD (pH = 7.4): 2.1824627
• Log P: 4.368202
• 摩尔折射率: 115.7061 cm^3
• 极化性: 47.563843 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.03
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4