4-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 440798
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-25-14-5-15-26(17-16-25)22(28)24-20-10-8-19(9-11-20)21(27)23-13-12-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: GBCADQYXKBDPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.828359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14486146
• LogD (pH = 7.4): 1.6189423
• Log P: 2.3192928
• 摩尔折射率: 113.6493 cm^3
• 极化性: 42.455864 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5