N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 723740
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C18H21N3O3/c22-16-12-21(18(24)20-16)15-8-6-14(7-9-15)17(23)19-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,19,23)(H,20,22,24)
• InChIKey: NJFMGJHTVFHPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5809319
• LogD (pH = 7.4): 1.5718533
• Log P: 1.5810491
• 摩尔折射率: 90.9685 cm^3
• 极化性: 34.142113 Å^3
• 极化表面积: 78.51 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: 2.17
• LOG S: -3.44
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5