2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid

• ChemBase编号: 4746
• 分子式: C14H10ClN3O4S
• 平均质量: 351.7649
• 单一同位素质量: 351.0080545
• SMILES: c12nc(Cn3c(=O)n(CC(=O)O)ccc3=O)sc1ccc(Cl)c2
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O
• InChI: InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
• InChIKey: RQWICELTTDJODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid
• IUPAC传统名: {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl}acetic acid
• 别名: {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

登记号

• PubChem SID: 99443564; 160968178
• PubChem CID: 10450624

理论计算性质

JChem

• Acid pKa: 3.741832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19362625
• LogD (pH = 7.4): -1.6960201
• Log P: 1.4270414
• 摩尔折射率: 81.6624 cm^3
• 极化性: 32.494522 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.98
• LOG S: -4.47
• 溶解度: 1.18e-02 g/l

详细说明

DrugBank - DB07093

Drug information: experimental