5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 694444
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-14(11-16-7-9-22-10-8-16)23-21(27)19-12-17(28-25-19)13-26-15(2)24-18-5-3-4-6-20(18)26/h3-10,12,14H,11,13H2,1-2H3,(H,23,27)
• InChIKey: CQTJSRIKSLMBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(1-methyl-2-pyridin-4-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5219713
• LogD (pH = 7.4): 2.2644768
• Log P: 2.287468
• 摩尔折射率: 105.4706 cm^3
• 极化性: 40.80174 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6