cyclopentyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]benzoate

• ChemBase编号: 601892
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N3O5/c23-16(9-11-22-12-10-17(24)21-19(22)26)20-14-7-5-13(6-8-14)18(25)27-15-3-1-2-4-15/h5-8,10,12,15H,1-4,9,11H2,(H,20,23)(H,21,24,26)
• InChIKey: NLTMJTMIMKHMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]benzoate
• IUPAC传统名: cyclopentyl 4-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamido]benzoate
• 别名: cyclopentyl 4-{[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 9.761925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8758384
• LogD (pH = 7.4): 1.8740001
• Log P: 1.8758619
• 摩尔折射率: 98.3658 cm^3
• 极化性: 36.997223 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 7