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

• ChemBase编号: 322518
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(N(Cc1sccc1)C(CO)CC)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)NC(=O)C(C)C)Cc1cccs1)CO
• InChI: InChI=1S/C20H26N2O3S/c1-4-17(13-23)22(12-18-9-6-10-26-18)20(25)15-7-5-8-16(11-15)21-19(24)14(2)3/h5-11,14,17,23H,4,12-13H2,1-3H3,(H,21,24)
• InChIKey: YGKLAWCKKNUNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.678616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6388206
• LogD (pH = 7.4): 3.6388204
• Log P: 3.6388206
• 摩尔折射率: 105.7318 cm^3
• 极化性: 39.80462 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8