N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 828807
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1c(sc2c1cc(C(=O)NC(c1ncccc1C)C1CC1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H19N3OS/c1-11-4-3-9-20-17(11)18(13-5-6-13)22-19(23)14-7-8-16-15(10-14)21-12(2)24-16/h3-4,7-10,13,18H,5-6H2,1-2H3,(H,22,23)
• InChIKey: GXSIKXCBIUMREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.574658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3585272
• LogD (pH = 7.4): 3.40446
• Log P: 3.4050803
• 摩尔折射率: 94.2065 cm^3
• 极化性: 37.30912 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.82
• LOG S: -2.77
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4