N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 781071
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1nc2c(s1)CCCC2)Cc1snnc1C
• InChI: InChI=1S/C13H16N4OS2/c1-8-11(20-16-15-8)7-17(2)13(18)12-14-9-5-3-4-6-10(9)19-12/h3-7H2,1-2H3
• InChIKey: KUYKLUAWTVARMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.343204
• LogD (pH = 7.4): 2.3432057
• Log P: 2.343206
• 摩尔折射率: 79.8981 cm^3
• 极化性: 29.512566 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3