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

• ChemBase编号: 836246
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(CN(C(=O)C2CC2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C1CC1
• InChI: InChI=1S/C27H33N3O4/c31-27(20-6-7-20)30(9-8-19-4-2-1-3-5-19)17-22-14-21-15-24-25(34-18-33-24)16-23(21)28-26(22)29-10-12-32-13-11-29/h4,14-16,20H,1-3,5-13,17-18H2
• InChIKey: JZVYFFQZMUNPLC-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}cyclopropanecarboxamide
• 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}cyclopropanecarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7740533
• LogD (pH = 7.4): 4.250019
• Log P: 4.261541
• 摩尔折射率: 131.0489 cm^3
• 极化性: 51.310238 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: 4.8
• LOG S: -4.54
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7