N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propanamide

• ChemBase编号: 363446
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N1CCCN(CC1)Cc1ccncc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H26N4O2/c1-17-3-5-19(6-4-17)23-20(26)15-21(27)25-12-2-11-24(13-14-25)16-18-7-9-22-10-8-18/h3-10H,2,11-16H2,1H3,(H,23,26)
• InChIKey: AKMFFTUIXLURKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propanamide
• IUPAC传统名: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propanamide
• 别名: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.162849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3983996
• LogD (pH = 7.4): 1.2704778
• Log P: 1.6708956
• 摩尔折射率: 107.2931 cm^3
• 极化性: 40.56087 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5