3-(3-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 355496
• 分子式: C21H20N6O2S
• 平均质量: 420.4875
• 单一同位素质量: 420.13684491
• SMILES: n1(nnnc1)c1cc(C(=O)NC(c2nc(sc2)C)C)cc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cc(cc(c1)n1cnnn1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C21H20N6O2S/c1-13(20-11-30-14(2)24-20)23-21(28)17-7-16(15-5-4-6-19(10-15)29-3)8-18(9-17)27-12-22-25-26-27/h4-13H,1-3H3,(H,23,28)
• InChIKey: FGFPMTDMLPXHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3'-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.040492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7302513
• LogD (pH = 7.4): 2.7310965
• Log P: 2.7311075
• 摩尔折射率: 116.8008 cm^3
• 极化性: 44.76122 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.8
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5