N-(2-methylphenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 672034
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(C(=O)N1CCN(Cc2ccncc2)CCC1)Nc1c(C)cccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1C)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O2/c1-16-5-2-3-6-18(16)22-19(25)20(26)24-12-4-11-23(13-14-24)15-17-7-9-21-10-8-17/h2-3,5-10H,4,11-15H2,1H3,(H,22,25)
• InChIKey: ZLXRAEXXOQDBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N-(2-methylphenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• 别名: N-(2-methylphenyl)-2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.3635025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19177753
• LogD (pH = 7.4): 1.581817
• Log P: 1.7382612
• 摩尔折射率: 102.7439 cm^3
• 极化性: 38.719418 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.92
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4