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

• ChemBase编号: 372644
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: c1(c(CN(C(=O)Cn2nc(cc2)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C29H35N5O4/c1-21-7-10-34(31-21)19-28(35)33(9-8-22-5-3-2-4-6-22)18-24-15-23-16-26-27(38-20-37-26)17-25(23)30-29(24)32-11-13-36-14-12-32/h5,7,10,15-17H,2-4,6,8-9,11-14,18-20H2,1H3
• InChIKey: XQTJMHWDRAYCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methyl-1H-pyrazol-1-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-(3-methylpyrazol-1-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-methyl-1H-pyrazol-1-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): 3.22718
• LogD (pH = 7.4): 3.704017
• Log P: 3.7155497
• 摩尔折射率: 156.6435 cm^3
• 极化性: 56.52083 Å^3
• 极化表面积: 81.95 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: 5.2
• LOG S: -5.22
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8