2-(N-methyl1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)acetic acid

• ChemBase编号: 35074
• 分子式: C13H15N3O6S
• 平均质量: 341.3397
• 单一同位素质量: 341.06815622
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N(CC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C13H15N3O6S/c1-14(7-11(17)18)23(21,22)8-4-5-10-9(6-8)12(19)16(3)13(20)15(10)2/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: PNUVYRXYVAFPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(N-methyl1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)acetic acid
• IUPAC传统名: (N-methyl1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamido)acetic acid
• 别名: [[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-quinazolin-6-yl)sulfonyl](methyl)amino]acetic acid

登记号

• MDL号: MFCD12027235
• PubChem SID: 160998381
• PubChem CID: 25219614

理论计算性质

• Acid pKa: 2.6068602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4373696
• LogD (pH = 7.4): -4.1403756
• Log P: -0.6339441
• 摩尔折射率: 79.8246 cm^3
• 极化性: 30.725721 Å^3
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false