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

• ChemBase编号: 411468
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(CN(C(=O)CCC=C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C28H35N3O4/c1-2-3-9-27(32)31(11-10-21-7-5-4-6-8-21)19-23-16-22-17-25-26(35-20-34-25)18-24(22)29-28(23)30-12-14-33-15-13-30/h2,7,16-18H,1,3-6,8-15,19-20H2
• InChIKey: PFNUCAWMHXONGN-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}pent-4-enamide
• 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}pent-4-enamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2799416
• LogD (pH = 7.4): 4.755908
• Log P: 4.76743
• 摩尔折射率: 137.5227 cm^3
• 极化性: 53.641773 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.18
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9