N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 853615
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc(sc1)N(C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H25N5OS/c1-5-15(18(25)20-11-13-12-26-19(21-13)23(3)4)24-16-10-8-7-9-14(16)22-17(24)6-2/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,25)
• InChIKey: MOFNFYHKLIHWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-benzimidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.472361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0092428
• LogD (pH = 7.4): 3.5351636
• Log P: 3.5498157
• 摩尔折射率: 103.9549 cm^3
• 极化性: 40.840054 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7