N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 679164
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)COCc1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11-4-5-12-13(8-11)17-14(16-12)9-20-10-15(19)18(2)6-7-21-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,17)
• InChIKey: MOERGBZIVZKUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5217742
• LogD (pH = 7.4): 1.6309878
• Log P: 1.6326306
• 摩尔折射率: 85.7299 cm^3
• 极化性: 34.2541 Å^3
• 极化表面积: 58.22 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: 2.29
• LOG S: -3.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7