propan-2-yl 2-chloro-5-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]benzoate

• ChemBase编号: 845730
• 分子式: C17H18ClN3O5
• 平均质量: 379.79492
• 单一同位素质量: 379.09349837
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C17H18ClN3O5/c1-9(2)26-16(24)12-6-11(4-5-13(12)18)19-14(22)8-21-7-10(3)15(23)20-17(21)25/h4-7,9H,8H2,1-3H3,(H,19,22)(H,20,23,25)
• InChIKey: LWKZIEYDACXNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]benzoate
• IUPAC传统名: isopropyl 2-chloro-5-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamido]benzoate
• 别名: isopropyl 2-chloro-5-{[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 9.749855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0571012
• LogD (pH = 7.4): 2.0552113
• Log P: 2.0571253
• 摩尔折射率: 95.5825 cm^3
• 极化性: 36.00282 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6