N-methyl-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 727951
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(scc1CN(C(=O)COCc1nc2c([nH]1)cccc2C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)19-20-14(11-26-19)8-23(4)17(24)10-25-9-16-21-15-7-5-6-13(3)18(15)22-16/h5-7,11-12H,8-10H2,1-4H3,(H,21,22)
• InChIKey: JFSASSRSBOYKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5314622
• LogD (pH = 7.4): 2.6694627
• Log P: 2.671586
• 摩尔折射率: 101.5449 cm^3
• 极化性: 40.32175 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7