N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 482345
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CCc1oc(nn1)c1cscc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C19H19N5O2S/c1-13-15(24-9-4-3-5-16(24)20-13)11-23(2)18(25)7-6-17-21-22-19(26-17)14-8-10-27-12-14/h3-5,8-10,12H,6-7,11H2,1-2H3
• InChIKey: LSLNVMLWBPVQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24018231
• LogD (pH = 7.4): 0.88839823
• Log P: 0.91038275
• 摩尔折射率: 115.1006 cm^3
• 极化性: 39.146133 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -4.36
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6