5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 394780
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)noc(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)C(c1ccncn1)C
• InChI: InChI=1S/C19H18N6O2/c1-13(15-7-8-20-11-21-15)24(2)19(26)17-9-14(27-23-17)10-25-12-22-16-5-3-4-6-18(16)25/h3-9,11-13H,10H2,1-2H3
• InChIKey: KSLSEAQFOPVAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3446567
• LogD (pH = 7.4): 1.6216117
• Log P: 1.6272414
• 摩尔折射率: 99.5457 cm^3
• 极化性: 38.15557 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.2
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5