4-cyclohexyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 670673
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-23-21(27)13-12-18-8-5-6-11-20(18)24-22(28)26-15-7-14-25(16-17-26)19-9-3-2-4-10-19/h5-6,8,11,19H,2-4,7,9-10,12-17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: PEKWEOCPRLHSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 4-cyclohexyl-N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.127881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7632239
• LogD (pH = 7.4): 0.71960026
• Log P: 2.530163
• 摩尔折射率: 113.9483 cm^3
• 极化性: 43.399765 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: 2.1
• LOG S: -3.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5