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: 620624
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H17N5O2S/c1-11-20-15-5-3-4-6-17(15)23(11)9-14-7-16(22-25-14)18(24)19-8-13-10-26-12(2)21-13/h3-7,10H,8-9H2,1-2H3,(H,19,24)
• InChIKey: MCNBTWFTUIPPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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

• Acid pKa: 12.136611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0129484
• LogD (pH = 7.4): 1.6419609
• Log P: 1.6632336
• 摩尔折射率: 97.5806 cm^3
• 极化性: 37.577816 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.16
• LOG S: -5.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5