N-[2-(dimethylamino)ethyl]-5-oxo-5-phenyl-N-(thiophen-3-ylmethyl)pentanamide

• ChemBase编号: 554729
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N(C(=O)CCCC(=O)c1ccccc1)(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCCC(=O)c1ccccc1)Cc1cscc1)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(2)12-13-22(15-17-11-14-25-16-17)20(24)10-6-9-19(23)18-7-4-3-5-8-18/h3-5,7-8,11,14,16H,6,9-10,12-13,15H2,1-2H3
• InChIKey: MKKOAKUUXQPRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-oxo-5-phenyl-N-(thiophen-3-ylmethyl)pentanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-oxo-5-phenyl-N-(thiophen-3-ylmethyl)pentanamide
• 别名: N-[2-(dimethylamino)ethyl]-5-oxo-5-phenyl-N-(3-thienylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 16.127481
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72186214
• LogD (pH = 7.4): 2.44413
• Log P: 2.964294
• 摩尔折射率: 103.3082 cm^3
• 极化性: 39.77025 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 10