4-methyl-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 794148
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1c(cc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-15-14-16(18(24)22-9-3-4-10-22)6-7-17(15)20-19(25)23-11-5-8-21(2)12-13-23/h6-7,14H,3-5,8-13H2,1-2H3,(H,20,25)
• InChIKey: GQDSEWBEDNVWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.939465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0220575
• LogD (pH = 7.4): 0.74254364
• Log P: 1.4490534
• 摩尔折射率: 101.7606 cm^3
• 极化性: 37.585186 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2