2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase编号: 350873
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(scc(c1)CC(=O)NCc1c(cc2c(c1)CCC2)OC)C(=O)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO3S/c1-12(21)18-6-13(11-24-18)7-19(22)20-10-16-8-14-4-3-5-15(14)9-17(16)23-2/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,20,22)
• InChIKey: MBMSZBJZCQLBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.668264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.072744
• LogD (pH = 7.4): 3.072744
• Log P: 3.072744
• 摩尔折射率: 95.3342 cm^3
• 极化性: 36.21976 Å^3
• 极化表面积: 55.4 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: 1
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6