N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide

• ChemBase编号: 363413
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)C1CCCO1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C26H30N2O4/c1-18-6-4-7-20(14-18)25-21(15-19-9-10-22(31-3)16-23(19)27-25)17-28(11-13-30-2)26(29)24-8-5-12-32-24/h4,6-7,9-10,14-16,24H,5,8,11-13,17H2,1-3H3
• InChIKey: IAHMZOPSSQKOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.886799
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.073385
• LogD (pH = 7.4): 4.08453
• Log P: 4.084674
• 摩尔折射率: 123.845 cm^3
• 极化性: 50.635757 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.03
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6