N-(1-hydroxybutan-2-yl)-2-(phenylformamido)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 825395
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N(C(=O)CNC(=O)c1ccccc1)(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CNC(=O)c1ccccc1)Cc1cccs1)CO
• InChI: InChI=1S/C18H22N2O3S/c1-2-15(13-21)20(12-16-9-6-10-24-16)17(22)11-19-18(23)14-7-4-3-5-8-14/h3-10,15,21H,2,11-13H2,1H3,(H,19,23)
• InChIKey: LOZCCAPJRHNGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(phenylformamido)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(phenylformamido)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-{2-[[1-(hydroxymethyl)propyl](2-thienylmethyl)amino]-2-oxoethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.714997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0523047
• LogD (pH = 7.4): 2.052305
• Log P: 2.052305
• 摩尔折射率: 94.4709 cm^3
• 极化性: 36.144302 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: 2.37
• LOG S: -3.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8