4-[(dimethylcarbamoyl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 553611
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CC(=O)N(C)C)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)C(=O)Nc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-24(2)21(27)17-25-13-8-14-26(16-15-25)22(28)23-20-12-7-6-11-19(20)18-9-4-3-5-10-18/h3-7,9-12H,8,13-17H2,1-2H3,(H,23,28)
• InChIKey: RCTJPIHMKUYHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylcarbamoyl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylcarbamoyl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-biphenyl-2-yl-4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.776894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6866411
• LogD (pH = 7.4): 1.9017912
• Log P: 1.9974602
• 摩尔折射率: 113.143 cm^3
• 极化性: 44.045437 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.93
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4