N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 512297
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCN(C)C)cc2c1c(ccc2)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCO1)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C27H33N3O2/c1-19-8-5-10-21(16-19)26-23(17-22-11-6-9-20(2)25(22)28-26)18-30(14-13-29(3)4)27(31)24-12-7-15-32-24/h5-6,8-11,16-17,24H,7,12-15,18H2,1-4H3
• InChIKey: KWWUPVHLYQNLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.896418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9621239
• LogD (pH = 7.4): 3.722518
• Log P: 4.821387
• 摩尔折射率: 129.3986 cm^3
• 极化性: 52.63262 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -3.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6