N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 570055
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC(c2ccccc2)O)C)cc(c2scc(c2)C)c1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C22H21N5O2S/c1-15-8-21(30-13-15)17-9-18(11-19(10-17)27-14-23-24-25-27)22(29)26(2)12-20(28)16-6-4-3-5-7-16/h3-11,13-14,20,28H,12H2,1-2H3
• InChIKey: MWFYAZPOBLWEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3405955
• LogD (pH = 7.4): 3.3405955
• Log P: 3.3405955
• 摩尔折射率: 119.5071 cm^3
• 极化性: 45.582565 Å^3
• 极化表面积: 84.14 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: 3.28
• LOG S: -5.8
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6