2-(4-chloro-2-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 363530
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cn1ncc(cc1=O)N(C)C)Cl
• InChI: InChI=1S/C15H16ClN3O4/c1-18(2)12-6-14(20)19(17-7-12)8-10-5-11(16)3-4-13(10)23-9-15(21)22/h3-7H,8-9H2,1-2H3,(H,21,22)
• InChIKey: SVUYICXRQFCYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3547852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87959903
• LogD (pH = 7.4): -2.1627536
• Log P: 1.2511562
• 摩尔折射率: 86.517 cm^3
• 极化性: 32.169888 Å^3
• 极化表面积: 82.44 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: 1
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6