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

• ChemBase编号: 666553
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C1CCCO1
• InChI: InChI=1S/C28H35N3O5/c32-28(24-7-4-12-34-24)31(9-8-20-5-2-1-3-6-20)18-22-15-21-16-25-26(36-19-35-25)17-23(21)29-27(22)30-10-13-33-14-11-30/h5,15-17,24H,1-4,6-14,18-19H2
• InChIKey: ZEKSGAJXIXXVGF-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}oxolane-2-carboxamide
• 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}oxolane-2-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.905104
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4378955
• LogD (pH = 7.4): 3.9138556
• Log P: 3.925377
• 摩尔折射率: 137.3894 cm^3
• 极化性: 53.84668 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -3.77
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7