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

• ChemBase编号: 550913
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H16N4O2S/c1-12-6-7-14(25-12)9-19-18(23)16-8-13(24-21-16)10-22-11-20-15-4-2-3-5-17(15)22/h2-8,11H,9-10H2,1H3,(H,19,23)
• InChIKey: HVNWQGXISZUBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.200282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9530191
• LogD (pH = 7.4): 3.2299464
• Log P: 3.2355816
• 摩尔折射率: 95.9592 cm^3
• 极化性: 36.678562 Å^3
• 极化表面积: 72.95 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: 2.97
• LOG S: -5.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5