4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 435348
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: n1c2c(sc1C)ccc(NC(=O)N1CC=C(CC1)C)c2
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C15H17N3OS/c1-10-5-7-18(8-6-10)15(19)17-12-3-4-14-13(9-12)16-11(2)20-14/h3-5,9H,6-8H2,1-2H3,(H,17,19)
• InChIKey: VXTXATSOCFAHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8726425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4747086
• LogD (pH = 7.4): 2.4757519
• Log P: 2.4757667
• 摩尔折射率: 82.2891 cm^3
• 极化性: 31.628082 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1