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

• ChemBase编号: 673041
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C(c1nccs1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12(18-20-8-9-27-18)23(3)19(25)16-10-14(26-22-16)11-24-13(2)21-15-6-4-5-7-17(15)24/h4-10,12H,11H2,1-3H3
• InChIKey: GRMGZQQJLIGZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6748453
• LogD (pH = 7.4): 2.3030484
• Log P: 2.3243039
• 摩尔折射率: 102.3797 cm^3
• 极化性: 39.49625 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5