methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 679509
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(oc1C)c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C23H24N4O3/c1-15-20(27-12-6-5-7-21(27)24-15)14-26(3)13-19-16(2)30-22(25-19)17-8-10-18(11-9-17)23(28)29-4/h5-12H,13-14H2,1-4H3
• InChIKey: RVTLWVQVACHNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-[5-methyl-4-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1600395
• LogD (pH = 7.4): 2.6047308
• Log P: 2.7279625
• 摩尔折射率: 126.0245 cm^3
• 极化性: 44.13119 Å^3
• 极化表面积: 72.87 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.03
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6