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

• ChemBase编号: 827935
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSC2CCCCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c1-14-7-8-15(13-17(14)22-11-9-21-19(22)24)18(23)20-10-12-25-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NLQBWLFQPYMCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818652
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.765449
• LogD (pH = 7.4): 2.7654493
• Log P: 2.7654493
• 摩尔折射率: 102.8961 cm^3
• 极化性: 39.121655 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6