1-[5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 452466
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-13-6-7-14(10-17(13)22-9-8-20-19(22)24)18(23)21-11-15-4-2-3-5-16(15)12-21/h2-7,10H,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: ZIJJKRSXDXGRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(1,3-dihydroisoindole-2-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-[5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-methylphenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0807421
• LogD (pH = 7.4): 2.0807421
• Log P: 2.0807421
• 摩尔折射率: 92.7215 cm^3
• 极化性: 34.591793 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2