1-{5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 369936
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-16(13-19(14)24-11-9-22-21(24)26)20(25)23-10-8-18(23)15-4-3-5-17(12-15)27-2/h3-7,12-13,18H,8-11H2,1-2H3,(H,22,26)
• InChIKey: JXBNZTXSKYMOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1200454
• LogD (pH = 7.4): 2.1200454
• Log P: 2.1200454
• 摩尔折射率: 103.1967 cm^3
• 极化性: 38.96112 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4