4-(3-hydroxy-3-methylbutyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 351541
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C20H27N3O2/c1-15-5-4-12-21-18(15)22-13-14-23-19(24)17-8-6-16(7-9-17)10-11-20(2,3)25/h4-9,12,25H,10-11,13-14H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: XAYMVWBQMBJEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.85
• 极化表面积: 74.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.971818
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6224512
• LogD (pH = 7.4): 2.704829
• Log P: 2.8752995
• 摩尔折射率: 102.7426 cm^3
• 极化性: 38.19192 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8