3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 480850
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc2c(=O)ccoc2cc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H23N3O4/c24-17-7-8-27-18-6-5-14(10-16(17)18)22-20(26)21-11-13-9-19(25)23(12-13)15-3-1-2-4-15/h5-8,10,13,15H,1-4,9,11-12H2,(H2,21,22,26)
• InChIKey: RVFPCESBKIZRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxochromen-6-yl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.746573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2845179
• LogD (pH = 7.4): 1.2845179
• Log P: 1.2845181
• 摩尔折射率: 101.3325 cm^3
• 极化性: 37.9873 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4