N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 612169
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: n1c(c(CN(C(=O)C2OCCC2)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C1CCCO1)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C28H32N2O5/c1-17-8-5-6-9-20(17)25-18(16-30(19-11-12-19)28(31)23-10-7-13-35-23)14-21-22(29-25)15-24(32-2)27(34-4)26(21)33-3/h5-6,8-9,14-15,19,23H,7,10-13,16H2,1-4H3
• InChIKey: IQXXJUHMVXWGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.64
• 极化表面积: 70.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.876657
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2279334
• LogD (pH = 7.4): 4.2811475
• Log P: 4.281872
• 摩尔折射率: 132.9391 cm^3
• 极化性: 54.231297 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8