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

• ChemBase编号: 792112
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(c(CN(C(=O)c2cocc2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(c1cocc1)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C28H31N3O5/c32-28(21-7-11-34-18-21)31(8-6-20-4-2-1-3-5-20)17-23-14-22-15-25-26(36-19-35-25)16-24(22)29-27(23)30-9-12-33-13-10-30/h4,7,11,14-16,18H,1-3,5-6,8-10,12-13,17,19H2
• InChIKey: JJBWVAMYRVTORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.988727
• LogD (pH = 7.4): 4.464645
• Log P: 4.476165
• 摩尔折射率: 136.8336 cm^3
• 极化性: 52.763218 Å^3
• 极化表面积: 77.27 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: 5.45
• LOG S: -4.92
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7