3-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 787677
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(nns1)C)CN(C(=O)c1cc(c2c(OC)cccc2)ccc1)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C19H19N3O2S/c1-13-18(25-21-20-13)12-22(2)19(23)15-8-6-7-14(11-15)16-9-4-5-10-17(16)24-3/h4-11H,12H2,1-3H3
• InChIKey: RPTUKKNQNMFEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 2'-methoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3378117
• LogD (pH = 7.4): 3.3378127
• Log P: 3.3378127
• 摩尔折射率: 99.8154 cm^3
• 极化性: 38.581444 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.68
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5