1-methyl-4-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepane

• ChemBase编号: 485358
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(CCC1)C)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-3-6-18(11-17)24-20(15-27-8-4-7-26(2)9-10-27)12-19-13-22-23(29-16-28-22)14-21(19)25-24/h3,5-6,11-14H,4,7-10,15-16H2,1-2H3
• InChIKey: OWZMRTLEDAOPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-diazepane
• 别名: 7-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-(3-methylphenyl)[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4673951
• LogD (pH = 7.4): 2.0200942
• Log P: 4.149107
• 摩尔折射率: 115.0098 cm^3
• 极化性: 47.429913 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.46
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3