N-(2-acetamidophenyl)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]acetamide

• ChemBase编号: 766669
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12c(csc1CCCC2)CNCC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CNCc1csc2c1CCCC2
• InChI: InChI=1S/C19H23N3O2S/c1-13(23)21-16-7-3-4-8-17(16)22-19(24)11-20-10-14-12-25-18-9-5-2-6-15(14)18/h3-4,7-8,12,20H,2,5-6,9-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: RBSOYBBPYKVPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.327858
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5565942
• LogD (pH = 7.4): 2.2909257
• Log P: 3.0467257
• 摩尔折射率: 103.057 cm^3
• 极化性: 38.17589 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6