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

• ChemBase编号: 599506
• 分子式: C28H32N4O4S
• 平均质量: 520.64308
• 单一同位素质量: 520.21442652
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)N1CCOCC1)CCC1=CCCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C28H32N4O4S/c1-19-29-24(17-37-19)28(33)32(8-7-20-5-3-2-4-6-20)16-22-13-21-14-25-26(36-18-35-25)15-23(21)30-27(22)31-9-11-34-12-10-31/h5,13-15,17H,2-4,6-12,16,18H2,1H3
• InChIKey: KYFFVAZKVKYVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.01619
• LogD (pH = 7.4): 4.4921074
• Log P: 4.503627
• 摩尔折射率: 143.5973 cm^3
• 极化性: 55.450085 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: 5.5
• LOG S: -5.02
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7