N-(1-hydroxybutan-2-yl)-2-(2-oxoazepan-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 767157
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)CN1C(=O)CCCCC1
• Canonical SMILES: CCC(N(C(=O)CN1CCCCCC1=O)Cc1ccsc1)CO
• InChI: InChI=1S/C17H26N2O3S/c1-2-15(12-20)19(10-14-7-9-23-13-14)17(22)11-18-8-5-3-4-6-16(18)21/h7,9,13,15,20H,2-6,8,10-12H2,1H3
• InChIKey: ZTYWPOGCHHHROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4055073
• LogD (pH = 7.4): 1.4055074
• Log P: 1.4055074
• 摩尔折射率: 91.0103 cm^3
• 极化性: 35.258625 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7