N-cyclohexyl-N-[(2-methylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 488412
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2c(C)cccc2)C2CCCCC2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(C1CCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-14-7-5-6-8-15(14)13-23(16-9-3-2-4-10-16)19(25)17-11-12-18(24)22-20(26)21-17/h5-8,16-17H,2-4,9-13H2,1H3,(H2,21,22,24,26)
• InChIKey: QFEVTUKESFCUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(2-methylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(2-methylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-cyclohexyl-N-(2-methylbenzyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4429674
• LogD (pH = 7.4): 2.4429424
• Log P: 2.4429677
• 摩尔折射率: 98.614 cm^3
• 极化性: 38.211166 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4