2-(dimethylamino)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 462970
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(c1c(N(C)C)cccc1)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccccc1N(C)C)Cc1ccsc1)CO
• InChI: InChI=1S/C18H24N2O2S/c1-4-15(12-21)20(11-14-9-10-23-13-14)18(22)16-7-5-6-8-17(16)19(2)3/h5-10,13,15,21H,4,11-12H2,1-3H3
• InChIKey: ZCXPOKNDZDTSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2-(dimethylamino)-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1328652
• LogD (pH = 7.4): 3.1331885
• Log P: 3.1331925
• 摩尔折射率: 96.3119 cm^3
• 极化性: 36.052628 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7