N-(2-hydroxy-2-phenylethyl)-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 686367
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)NCC(c1ccccc1)O
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23N3O2/c1-16-19(22(27)25-15-21(26)17-8-3-2-4-9-17)11-7-12-20(16)24-14-18-10-5-6-13-23-18/h2-13,21,24,26H,14-15H2,1H3,(H,25,27)
• InChIKey: QHEMDBYYDKGTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.080162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.700346
• LogD (pH = 7.4): 2.7159693
• Log P: 2.7161725
• 摩尔折射率: 107.7767 cm^3
• 极化性: 40.494373 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.09
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7