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

• ChemBase编号: 824514
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H22N4O3/c1-15-19(14-25(2)13-18-12-23-20-6-4-5-11-26(18)20)24-21(29-15)16-7-9-17(10-8-16)22(27)28-3/h4-12H,13-14H2,1-3H3
• InChIKey: NUVSUHMDZSTPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-(4-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-5-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): 1.2501796
• LogD (pH = 7.4): 2.5013576
• Log P: 2.5965922
• 摩尔折射率: 121.433 cm^3
• 极化性: 42.36552 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: 2.8
• LOG S: -3.68
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6