N-(2-methylphenyl)-3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanamide

• ChemBase编号: 588783
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-17-6-2-3-8-19(17)23-20(26)14-21(27)25-11-5-10-24(12-13-25)16-18-7-4-9-22-15-18/h2-4,6-9,15H,5,10-14,16H2,1H3,(H,23,26)
• InChIKey: RHHQRUZSHNGKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanamide
• 别名: N-(2-methylphenyl)-3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.136436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30442864
• LogD (pH = 7.4): 1.3261477
• Log P: 1.6708956
• 摩尔折射率: 107.2931 cm^3
• 极化性: 40.562084 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: 1.12
• LOG S: -1.53
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5