N-(1-hydroxybutan-2-yl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 404548
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccccc1N1CCOCC1)Cc1cscc1)CO
• InChI: InChI=1S/C20H26N2O3S/c1-2-17(14-23)22(13-16-7-12-26-15-16)20(24)18-5-3-4-6-19(18)21-8-10-25-11-9-21/h3-7,12,15,17,23H,2,8-11,13-14H2,1H3
• InChIKey: MBSCTESILHIJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(morpholin-4-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-morpholin-4-yl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.914692
• LogD (pH = 7.4): 2.9146922
• Log P: 2.9146922
• 摩尔折射率: 105.3864 cm^3
• 极化性: 39.711815 Å^3
• 极化表面积: 53.01 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: 2.95
• LOG S: -4.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7