N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 367130
• 分子式: C15H15N3OS2
• 平均质量: 317.4291
• 单一同位素质量: 317.06565412
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)cccc2)Cc1snnc1C
• InChI: InChI=1S/C15H15N3OS2/c1-9-11-6-4-5-7-12(11)20-14(9)15(19)18(3)8-13-10(2)16-17-21-13/h4-7H,8H2,1-3H3
• InChIKey: KLPOSBFZSIBYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3701432
• LogD (pH = 7.4): 3.3701441
• Log P: 3.3701441
• 摩尔折射率: 86.3814 cm^3
• 极化性: 33.070415 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3