N-(4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)acetamide

• ChemBase编号: 664324
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(ccs1)C)CN(Cc1ccc(NC(=O)C)cc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H24N2O2S/c1-14-8-11-23-18(14)13-20(9-10-22-3)12-16-4-6-17(7-5-16)19-15(2)21/h4-8,11H,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: OXSSKJNCHVWEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)acetamide
• 别名: N-[4-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37075296
• LogD (pH = 7.4): 2.1198545
• Log P: 3.2561533
• 摩尔折射率: 97.0509 cm^3
• 极化性: 36.62942 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8