2-(2,3-dihydro-1,4-benzodioxin-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 735698
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(C(NC(=O)c2c3c(OCCO3)ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc2c1OCCO2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H17N3O5/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)10-4-3-5-11-14(10)24-7-6-23-11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: NIGRAKGKCMGERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-5-ylformamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: [(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.808125
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7867111
• LogD (pH = 7.4): -2.8548582
• Log P: -0.1104854
• 摩尔折射率: 84.8616 cm^3
• 极化性: 31.716047 Å^3
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.42
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 4