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

• ChemBase编号: 415627
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: n1c(c(CN(C(=O)c2cc(OC)ccc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)OC)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C30H30N2O5/c1-20-8-4-5-11-25(20)29-23(14-22-16-27-28(37-19-36-27)17-26(22)31-29)18-32(12-7-13-34-2)30(33)21-9-6-10-24(15-21)35-3/h4-6,8-11,14-17H,7,12-13,18-19H2,1-3H3
• InChIKey: AOQHQUYZMLBZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• 别名: 3-methoxy-N-(3-methoxypropyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1718054
• LogD (pH = 7.4): 5.1783257
• Log P: 5.1784096
• 摩尔折射率: 141.4081 cm^3
• 极化性: 56.975185 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.17
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7