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

• ChemBase编号: 449402
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C30H30N2O4/c1-20-9-11-22(12-10-20)30(33)32(13-6-14-34-3)18-24-15-23-16-27-28(36-19-35-27)17-26(23)31-29(24)25-8-5-4-7-21(25)2/h4-5,7-12,15-17H,6,13-14,18-19H2,1-3H3
• InChIKey: YVSDWCIAXMHFKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.842898
• LogD (pH = 7.4): 5.849418
• Log P: 5.849502
• 摩尔折射率: 139.9861 cm^3
• 极化性: 56.24695 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.76
• LOG S: -7.24
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7