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

• ChemBase编号: 640913
• 分子式: C29H33N3O4S
• 平均质量: 519.65502
• 单一同位素质量: 519.21917755
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)Cc1cscc1
• InChI: InChI=1S/C29H33N3O4S/c33-28(14-22-7-13-37-19-22)32(8-6-21-4-2-1-3-5-21)18-24-15-23-16-26-27(36-20-35-26)17-25(23)30-29(24)31-9-11-34-12-10-31/h4,7,13,15-17,19H,1-3,5-6,8-12,14,18,20H2
• InChIKey: VCIFTCMNWRBQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 56.598076 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6090393
• LogD (pH = 7.4): 5.085005
• Log P: 5.0965266
• 摩尔折射率: 145.4774 cm^3

Provided by Chembridge

• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.63