N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 819102
• 分子式: C25H21ClN2O5
• 平均质量: 464.89764
• 单一同位素质量: 464.11389946
• SMILES: n1c(c(CN(C(=O)c2occc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1ccco1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H21ClN2O5/c1-30-9-7-28(25(29)21-6-3-8-31-21)14-18-10-17-12-22-23(33-15-32-22)13-20(17)27-24(18)16-4-2-5-19(26)11-16/h2-6,8,10-13H,7,9,14-15H2,1H3
• InChIKey: PSQYMBQIEGUGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.425466
• LogD (pH = 7.4): 4.426972
• Log P: 4.426991
• 摩尔折射率: 122.234 cm^3
• 极化性: 49.5624 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.38
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6