N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 440076
• 分子式: C22H19N7O3
• 平均质量: 429.43136
• 单一同位素质量: 429.1549375
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H19N7O3/c1-27(12-17-11-24-21-4-2-3-9-28(17)21)22(30)20-10-19(32-26-20)13-31-18-7-5-16(6-8-18)29-15-23-14-25-29/h2-11,14-15H,12-13H2,1H3
• InChIKey: PYJQRLPVRSUTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69969237
• LogD (pH = 7.4): 1.3129193
• Log P: 1.3385136
• 摩尔折射率: 118.8574 cm^3
• 极化性: 43.71895 Å^3
• 极化表面积: 103.58 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: 9
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.67
• 极化表面积: 103.58 Å^2
• 可自由旋转的化学键: 7