N-{2-[4-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 543634
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(OC)cccc2cc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1)C
• InChI: InChI=1S/C28H26N4O3S/c1-18-24(16-32(2)15-21-12-11-19-7-6-10-25(34-3)26(19)29-21)31-28(35-18)22-8-4-5-9-23(22)30-27(33)20-13-14-36-17-20/h4-14,17H,15-16H2,1-3H3,(H,30,33)
• InChIKey: OSODCIWEZOTEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-({[(8-methoxyquinolin-2-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-[2-(4-{[[(8-methoxy-2-quinolinyl)methyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.923109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9971554
• LogD (pH = 7.4): 4.809035
• Log P: 4.8405924
• 摩尔折射率: 152.1534 cm^3
• 极化性: 55.405586 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.82
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7