2-hydroxy-4-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 864018
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)NCc2c(N3CCN(CCC3)C)nccc2)c(cc(cc1)C)O
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H26N4O2/c1-15-6-7-17(18(25)13-15)20(26)22-14-16-5-3-8-21-19(16)24-10-4-9-23(2)11-12-24/h3,5-8,13,25H,4,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: MFPZILOXTCOMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-4-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.053416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12524024
• LogD (pH = 7.4): 1.9314973
• Log P: 2.3067875
• 摩尔折射率: 105.1685 cm^3
• 极化性: 39.049915 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.54
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4