N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 823692
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc2scnc2cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)scn2)C)C
• InChI: InChI=1S/C18H19N3OS/c1-12-6-7-19-15(8-12)9-13(2)21(3)18(22)14-4-5-16-17(10-14)23-11-20-16/h4-8,10-11,13H,9H2,1-3H3
• InChIKey: RDQLYEJTGXZTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9694126
• LogD (pH = 7.4): 3.1635466
• Log P: 3.166746
• 摩尔折射率: 92.0934 cm^3
• 极化性: 36.284332 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4