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

• ChemBase编号: 723182
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H15N5O2S/c1-11-20-12(9-25-11)6-18-17(23)14-8-24-16(21-14)7-22-10-19-13-4-2-3-5-15(13)22/h2-5,8-10H,6-7H2,1H3,(H,18,23)
• InChIKey: RSJVFABWFMWFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9920686
• LogD (pH = 7.4): 1.2651814
• Log P: 1.2706802
• 摩尔折射率: 91.8568 cm^3
• 极化性: 35.81658 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5