2-hydroxy-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 608553
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2OCCC2)c(c(ccc1)C)O
• Canonical SMILES: O=C(c1cccc(c1O)C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3/c1-14-4-2-6-17(18(14)22)19(23)21(13-16-5-3-11-24-16)12-15-7-9-20-10-8-15/h2,4,6-10,16,22H,3,5,11-13H2,1H3
• InChIKey: PTNOVIQKSIOUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2-hydroxy-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2-hydroxy-3-methyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.546317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.946496
• LogD (pH = 7.4): 3.025115
• Log P: 3.056484
• 摩尔折射率: 92.6623 cm^3
• 极化性: 35.23787 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.76
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5