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

• ChemBase编号: 755981
• 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)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCCc1cscn1
• InChI: InChI=1S/C17H15N5O2S/c23-17(18-6-5-12-9-25-11-20-12)14-8-24-16(21-14)7-22-10-19-13-3-1-2-4-15(13)22/h1-4,8-11H,5-7H2,(H,18,23)
• InChIKey: OZNDMZZCWBOEHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.391018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1067215
• LogD (pH = 7.4): 1.3791406
• Log P: 1.3846282
• 摩尔折射率: 92.1155 cm^3
• 极化性: 35.897087 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6