N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 665067
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1C)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-6-7-19(23-17(2)27)13-20(16)24-21(28)26-10-4-9-25(11-12-26)15-18-5-3-8-22-14-18/h3,5-8,13-14H,4,9-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SCQJWHAOFFRTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methylphenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41597453
• LogD (pH = 7.4): 1.1831577
• Log P: 1.4897746
• 摩尔折射率: 112.6665 cm^3
• 极化性: 41.685085 Å^3
• 极化表面积: 77.57 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: 1.05
• LOG S: -1.58
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4