N-(2,3-dimethylphenyl)-2-[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]acetamide

• ChemBase编号: 785550
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N(c1c(c(ccc1)C)C)C(=O)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cccs1)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C17H22N2O2S/c1-13-5-3-7-16(14(13)2)18-17(21)12-19(8-9-20)11-15-6-4-10-22-15/h3-7,10,20H,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: URMGLXWWWUQVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]acetamide
• 别名: N-(2,3-dimethylphenyl)-2-[(2-hydroxyethyl)(2-thienylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.6419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7060175
• LogD (pH = 7.4): 2.9676826
• Log P: 3.07655
• 摩尔折射率: 92.2272 cm^3
• 极化性: 34.65111 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7