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

• ChemBase编号: 695083
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C27H32N2O4/c1-19-8-4-5-9-23(19)26-21(16-20-11-12-22(32-3)17-24(20)28-26)18-29(13-7-14-31-2)27(30)25-10-6-15-33-25/h4-5,8-9,11-12,16-17,25H,6-7,10,13-15,18H2,1-3H3
• InChIKey: PHYWCIORBBYOGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.907673
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.137934
• LogD (pH = 7.4): 4.144549
• Log P: 4.144634
• 摩尔折射率: 128.7104 cm^3
• 极化性: 52.48132 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.55
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7