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

• ChemBase编号: 596664
• 分子式: C29H34N4O4S
• 平均质量: 534.66966
• 单一同位素质量: 534.23007659
• SMILES: c1(c(CN(C(=O)Cc2nc(sc2)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C29H34N4O4S/c1-20-30-24(18-38-20)15-28(34)33(8-7-21-5-3-2-4-6-21)17-23-13-22-14-26-27(37-19-36-26)16-25(22)31-29(23)32-9-11-35-12-10-32/h5,13-14,16,18H,2-4,6-12,15,17,19H2,1H3
• InChIKey: RRKKDOJIFYQINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9949477
• LogD (pH = 7.4): 4.4722533
• Log P: 4.4837923
• 摩尔折射率: 147.6487 cm^3
• 极化性: 57.48792 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.82
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8