N-methyl-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 507017
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1(nnnc1C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1nnnc1C
• InChI: InChI=1S/C15H16N6OS/c1-11-17-18-19-21(11)9-14(22)20(2)8-13-10-23-15(16-13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
• InChIKey: XAGBPKWUYGKEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(5-methyl-1H-tetrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0835689
• LogD (pH = 7.4): 1.083676
• Log P: 1.0836773
• 摩尔折射率: 110.0759 cm^3
• 极化性: 33.401226 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.21
• LOG S: -2.63
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5