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

• ChemBase编号: 388503
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: c1(c(CN(C(=O)Cc2c(onc2C)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C30H36N4O5/c1-20-25(21(2)39-32-20)16-29(35)34(9-8-22-6-4-3-5-7-22)18-24-14-23-15-27-28(38-19-37-27)17-26(23)31-30(24)33-10-12-36-13-11-33/h6,14-15,17H,3-5,7-13,16,18-19H2,1-2H3
• InChIKey: ZRCSDDIVLWIRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(dimethyl-1,2-oxazol-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-(dimethyl-1,2-oxazol-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-(3,5-dimethyl-4-isoxazolyl)-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): 3.5240266
• LogD (pH = 7.4): 4.000039
• Log P: 4.0115614
• 摩尔折射率: 149.5548 cm^3
• 极化性: 57.462227 Å^3
• 极化表面积: 90.16 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: 7
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.94
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 8