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

• ChemBase编号: 636326
• 分子式: C30H37N5O4
• 平均质量: 531.64588
• 单一同位素质量: 531.28455469
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C30H37N5O4/c1-22-7-11-35(32-22)12-9-29(36)34(10-8-23-5-3-2-4-6-23)20-25-17-24-18-27-28(39-21-38-27)19-26(24)31-30(25)33-13-15-37-16-14-33/h5,7,11,17-19H,2-4,6,8-10,12-16,20-21H2,1H3
• InChIKey: NMRWKTJUJROGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4639995
• LogD (pH = 7.4): 3.9410272
• Log P: 3.9525626
• 摩尔折射率: 161.3429 cm^3
• 极化性: 58.362206 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.31
• LOG S: -6.07
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9