N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-hydroxy-4-methylbenzamide

• ChemBase编号: 708705
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(cc(cc1)C)O
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(cc1O)C)CC
• InChI: InChI=1S/C18H23N3O2/c1-4-21(5-2)17-14(7-6-10-19-17)12-20-18(23)15-9-8-13(3)11-16(15)22/h6-11,22H,4-5,12H2,1-3H3,(H,20,23)
• InChIKey: ZCLFQRBZIMLLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-hydroxy-4-methylbenzamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-hydroxy-4-methylbenzamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.295402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.127833
• LogD (pH = 7.4): 3.753618
• Log P: 3.8303363
• 摩尔折射率: 93.7502 cm^3
• 极化性: 34.568035 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6