3-acetamido-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 405546
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: N(C(=O)CCNC(=O)C)(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCNC(=O)C)Cc1cscc1)CO
• InChI: InChI=1S/C14H22N2O3S/c1-3-13(9-17)16(8-12-5-7-20-10-12)14(19)4-6-15-11(2)18/h5,7,10,13,17H,3-4,6,8-9H2,1-2H3,(H,15,18)
• InChIKey: TUDUKDXAVBLOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30270368
• LogD (pH = 7.4): 0.30270377
• Log P: 0.30270377
• 摩尔折射率: 78.7157 cm^3
• 极化性: 30.476969 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: 0.91
• LOG S: -2.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8