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

• ChemBase编号: 792951
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-20-16-6-4-5-7-18(16)24(12)10-15-8-17(22-26-15)19(25)23(3)9-14-11-27-13(2)21-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: FEVNQRNEXJBFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2366365
• LogD (pH = 7.4): 1.8656441
• Log P: 1.8869097
• 摩尔折射率: 102.4773 cm^3
• 极化性: 39.413643 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5