1-{3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 716402
• 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)ccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H23N3O3/c1-27-18-8-3-5-15(14-18)19-9-4-11-24(19)20(25)16-6-2-7-17(13-16)23-12-10-22-21(23)26/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H,22,26)
• InChIKey: DJSHSRPVUYTTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1239865
• LogD (pH = 7.4): 2.1239867
• Log P: 2.1239867
• 摩尔折射率: 102.8001 cm^3
• 极化性: 39.03669 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: 0.73
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4