3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 327000
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: N(C(=O)c1cc(O)ccc1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C19H18N2O2S/c1-14-5-6-18(24-14)13-21(12-15-7-9-20-10-8-15)19(23)16-3-2-4-17(22)11-16/h2-11,22H,12-13H2,1H3
• InChIKey: PJEIYASWXCFQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-hydroxy-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.816085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6478834
• LogD (pH = 7.4): 3.7398255
• Log P: 3.757689
• 摩尔折射率: 95.9252 cm^3
• 极化性: 36.14392 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.42
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5