N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 746608
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC(COC2CCCCC2)O)ccc1C
• Canonical SMILES: OC(CNC(=O)c1ccc(c(c1)N1CCNC1=O)C)COC1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-14-7-8-15(11-18(14)23-10-9-21-20(23)26)19(25)22-12-16(24)13-27-17-5-3-2-4-6-17/h7-8,11,16-17,24H,2-6,9-10,12-13H2,1H3,(H,21,26)(H,22,25)
• InChIKey: NCJLTFGDNXAZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009758
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5033255
• LogD (pH = 7.4): 1.5033256
• Log P: 1.5033257
• 摩尔折射率: 102.6778 cm^3
• 极化性: 39.24498 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7