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

• ChemBase编号: 622318
• 分子式: C27H30N4O4S
• 平均质量: 506.6165
• 单一同位素质量: 506.19877646
• SMILES: c1(c(CN(C(=O)c2scnc2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(c1cncs1)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C27H30N4O4S/c32-27(25-15-28-17-36-25)31(7-6-19-4-2-1-3-5-19)16-21-12-20-13-23-24(35-18-34-23)14-22(20)29-26(21)30-8-10-33-11-9-30/h4,12-15,17H,1-3,5-11,16,18H2
• InChIKey: ZCBWMISHOPKOOY-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}-1,3-thiazole-5-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}-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6397114
• LogD (pH = 7.4): 4.1156316
• Log P: 4.1271515
• 摩尔折射率: 139.3127 cm^3
• 极化性: 53.696957 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.87
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7