N-(1-hydroxybutan-2-yl)-3-(pyrimidin-2-yloxy)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 711599
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C(=O)(N(Cc1sccc1)C(CO)CC)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)Oc1ncccn1)Cc1cccs1)CO
• InChI: InChI=1S/C20H21N3O3S/c1-2-16(14-24)23(13-18-8-4-11-27-18)19(25)15-6-3-7-17(12-15)26-20-21-9-5-10-22-20/h3-12,16,24H,2,13-14H2,1H3
• InChIKey: SGQGPLSNCPCEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4131496
• LogD (pH = 7.4): 3.413151
• Log P: 3.413151
• 摩尔折射率: 104.5185 cm^3
• 极化性: 39.79667 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8