2-(2,3-dihydro-1-benzofuran-7-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 444715
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(C(NC(=O)c2c3OCCc3ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc2c1OCC2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)11-5-3-4-10-6-7-23-14(10)11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: QPBSTTFATJIRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (2,3-dihydro-1-benzofuran-7-ylformamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: [(2,3-dihydro-1-benzofuran-7-ylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.916193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2435108
• LogD (pH = 7.4): -2.4548578
• Log P: 0.33805338
• 摩尔折射率: 83.677 cm^3
• 极化性: 30.914951 Å^3
• 极化表面积: 104.31 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4