N-[1-(cyclohex-1-en-1-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 644052
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(C2=CCCCC2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-8-9-16(12-17(13)22-11-10-20-19(22)24)18(23)21-14(2)15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: OWWDGDIDSYAASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.912347
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5845978
• LogD (pH = 7.4): 2.584598
• Log P: 2.584598
• 摩尔折射率: 95.5944 cm^3
• 极化性: 35.81335 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4