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

• ChemBase编号: 692540
• 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)c2cocc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cocc1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H21ClN2O5/c1-30-8-6-28(25(29)17-5-7-31-14-17)13-19-9-18-11-22-23(33-15-32-22)12-21(18)27-24(19)16-3-2-4-20(26)10-16/h2-5,7,9-12,14H,6,8,13,15H2,1H3
• InChIKey: KUZAKGMGHZLCCD-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-3-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5054646
• LogD (pH = 7.4): 4.5069704
• Log P: 4.50699
• 摩尔折射率: 122.3565 cm^3
• 极化性: 49.558952 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: -3.18
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6