4-methyl-2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 466351
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: c1(c(nc(s1)CCNC(=O)Cn1c(=O)c2c(cn1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H16N4O4S/c1-10-15(17(24)25)26-14(20-10)6-7-18-13(22)9-21-16(23)12-5-3-2-4-11(12)8-19-21/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,24,25)
• InChIKey: ZLPOKXANWLFEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[2-(1-oxophthalazin-2-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[(1-oxo-2(1H)-phthalazinyl)acetyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7023256
• LogD (pH = 7.4): -2.7464502
• Log P: 0.7231193
• 摩尔折射率: 95.3569 cm^3
• 极化性: 35.194855 Å^3
• 极化表面积: 111.96 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.61
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 6