N-(butan-2-yl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 502319
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1O)OC)Cc1cccnc1)C
• InChI: InChI=1S/C18H22N2O3/c1-4-13(2)20(12-14-6-5-9-19-11-14)18(22)16-8-7-15(23-3)10-17(16)21/h5-11,13,21H,4,12H2,1-3H3
• InChIKey: SVMDKRZCWWVCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-2-hydroxy-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.0842085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.189333
• LogD (pH = 7.4): 3.1806688
• Log P: 3.2627077
• 摩尔折射率: 89.521 cm^3
• 极化性: 34.183 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6