4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 381098
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(C(=O)N)OCC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H25N3O2/c1-15-4-3-5-18(10-15)22-19(12-17-7-6-16(2)11-20(17)25-22)13-26-8-9-28-21(14-26)23(24)27/h3-7,10-12,21H,8-9,13-14H2,1-2H3,(H2,24,27)
• InChIKey: GZNFZKPBXAHGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.766913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8979616
• LogD (pH = 7.4): 3.4938772
• Log P: 3.7967122
• 摩尔折射率: 110.0952 cm^3
• 极化性: 45.243923 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4