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

• ChemBase编号: 641600
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1cscc1
• Canonical SMILES: O=C(NCc1cscc1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C16H17N3O2S/c1-11-2-3-13-14(6-11)19-15(18-13)8-21-9-16(20)17-7-12-4-5-22-10-12/h2-6,10H,7-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: YZGKBASCCZHWRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.010644
• LogD (pH = 7.4): 2.1198575
• Log P: 2.1215005
• 摩尔折射率: 85.4257 cm^3
• 极化性: 33.909313 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6