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

• ChemBase编号: 385914
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(CN(C(=O)COC)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O5/c1-31-17-25(30)29(8-7-19-5-3-2-4-6-19)16-21-13-20-14-23-24(34-18-33-23)15-22(20)27-26(21)28-9-11-32-12-10-28/h5,13-15H,2-4,6-12,16-18H2,1H3
• InChIKey: LYOYDEVGBMBABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-methoxy-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-methoxy-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-methoxy-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.78908
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.820141
• LogD (pH = 7.4): 3.2961016
• Log P: 3.3076231
• 摩尔折射率: 130.1031 cm^3
• 极化性: 50.892536 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.13
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7