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

• ChemBase编号: 488158
• 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)C2CCC2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C1CCC1
• InChI: InChI=1S/C28H35N3O4/c32-28(21-7-4-8-21)31(10-9-20-5-2-1-3-6-20)18-23-15-22-16-25-26(35-19-34-25)17-24(22)29-27(23)30-11-13-33-14-12-30/h5,15-17,21H,1-4,6-14,18-19H2
• InChIKey: VKACJEQISFCKLN-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}cyclobutanecarboxamide
• 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}cyclobutanecarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2186217
• LogD (pH = 7.4): 4.6945877
• Log P: 4.7061095
• 摩尔折射率: 135.6499 cm^3
• 极化性: 53.152184 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.36
• LOG S: -4.76
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7