N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 462874
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: C(=O)(N(C1CC1)Cc1cnccc1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H20N2O2/c25-21-10-6-17(7-11-21)18-4-1-5-19(13-18)22(26)24(20-8-9-20)15-16-3-2-12-23-14-16/h1-7,10-14,20,25H,8-9,15H2
• InChIKey: YWHYJMZMTIARHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-cyclopropyl-4'-hydroxy-N-(pyridin-3-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.514992
• LogD (pH = 7.4): 3.5847657
• Log P: 3.5872636
• 摩尔折射率: 101.7138 cm^3
• 极化性: 40.070282 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: 2.98
• LOG S: -2.38
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5