N,N-bis(1,3-oxazol-4-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 395745
• 分子式: C17H15N7O3
• 平均质量: 365.3461
• 单一同位素质量: 365.12363738
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(Cc2ncoc2)Cc2ncoc2)cc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H15N7O3/c25-17(5-13-1-3-16(4-2-13)24-10-20-21-22-24)23(6-14-8-26-11-18-14)7-15-9-27-12-19-15/h1-4,8-12H,5-7H2
• InChIKey: SKYFQLVSSNYSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21550131
• LogD (pH = 7.4): -0.21549928
• Log P: -0.21549925
• 摩尔折射率: 95.5157 cm^3
• 极化性: 35.463703 Å^3
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.5
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 7