2-(5-acetylthiophen-3-yl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 403000
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC
• Canonical SMILES: CCN(C(=O)Cc1csc(c1)C(=O)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O3S/c1-4-23(20(25)10-14-9-18(13(2)24)27-12-14)8-7-19-21-16-6-5-15(26-3)11-17(16)22-19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: FMEPCWRYXUYZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.138029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.785177
• LogD (pH = 7.4): 2.2311468
• Log P: 2.2419796
• 摩尔折射率: 105.0352 cm^3
• 极化性: 41.41086 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.18
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8