2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 704971
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H19FN4O2S/c1-11-15(25-10-19-11)5-6-22(2)17(23)9-24-8-16-20-13-4-3-12(18)7-14(13)21-16/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: TYYQHJZBBSPNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3318615
• LogD (pH = 7.4): 1.4042143
• Log P: 1.4052787
• 摩尔折射率: 92.8412 cm^3
• 极化性: 36.416782 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: 2.04
• LOG S: -3.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7