N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 538033
• 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(N1)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-9-14(2)11-15(10-13)20(7-3-4-8-20)12-21-18(25)16-5-6-17(24)23-19(26)22-16/h9-11,16H,3-8,12H2,1-2H3,(H,21,25)(H2,22,23,24,26)
• InChIKey: QOELLMSUMKZQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638834
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3904884
• LogD (pH = 7.4): 2.390464
• Log P: 2.3904886
• 摩尔折射率: 98.7688 cm^3
• 极化性: 38.13611 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4