N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 435804
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H20N4OS/c1-4-5-16-20-14(10-23-16)17(22)21(3)9-15-18-12-7-6-11(2)8-13(12)19-15/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: HTJBUBMADRJHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9094844
• LogD (pH = 7.4): 3.1764593
• Log P: 3.1813698
• 摩尔折射率: 91.3261 cm^3
• 极化性: 35.742363 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5