2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(dimethyl-1,2-oxazol-4-yl)acetic acid

• ChemBase编号: 603772
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(C(N(Cc2cc3c(nsn3)cc2)C)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H16N4O3S/c1-8-13(9(2)22-16-8)14(15(20)21)19(3)7-10-4-5-11-12(6-10)18-23-17-11/h4-6,14H,7H2,1-3H3,(H,20,21)
• InChIKey: CGSUJSWBBGZRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-(dimethyl-1,2-oxazol-4-yl)acetic acid
• IUPAC传统名: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](dimethyl-1,2-oxazol-4-yl)acetic acid
• 别名: [(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino](3,5-dimethylisoxazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.5281658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40193918
• LogD (pH = 7.4): -1.0744458
• Log P: -0.37572685
• 摩尔折射率: 86.7088 cm^3
• 极化性: 33.335842 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.82
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5