2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide

• ChemBase编号: 523237
• 分子式: C16H17ClN4O2S
• 平均质量: 364.84978
• 单一同位素质量: 364.07607448
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCc1sc(nc1C)COC
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C16H17ClN4O2S/c1-9-13(24-16(19-9)8-23-2)7-18-15(22)6-14-20-11-4-3-10(17)5-12(11)21-14/h3-5H,6-8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: BPRQJHWKPNKEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.524067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7828338
• LogD (pH = 7.4): 1.8897389
• Log P: 1.8915939
• 摩尔折射率: 92.3677 cm^3
• 极化性: 36.78074 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6