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

• ChemBase编号: 838835
• 分子式: C22H22N6O3S
• 平均质量: 450.51348
• 单一同位素质量: 450.14740959
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2nc(cs2)C)C)cc(c2c(c(OC)ccc2)OC)c1
• Canonical SMILES: COc1cccc(c1OC)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H22N6O3S/c1-14-12-32-20(24-14)11-27(2)22(29)16-8-15(9-17(10-16)28-13-23-25-26-28)18-6-5-7-19(30-3)21(18)31-4/h5-10,12-13H,11H2,1-4H3
• InChIKey: BMYTVGAXCAKYOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2282014
• LogD (pH = 7.4): 2.228346
• Log P: 2.228348
• 摩尔折射率: 123.6668 cm^3
• 极化性: 47.293114 Å^3
• 极化表面积: 95.26 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: 1.79
• LOG S: -4.59
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5