2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 817649
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(cc([nH]1)COC)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(c1ccc2c(c1)OCCO2)C(=O)O)C
• InChI: InChI=1S/C17H21N3O5/c1-20(9-12-8-13(10-23-2)19-18-12)16(17(21)22)11-3-4-14-15(7-11)25-6-5-24-14/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: OOAAJEDENUBCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3897293
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3234341
• LogD (pH = 7.4): -2.3610842
• Log P: -1.1002626
• 摩尔折射率: 90.6104 cm^3
• 极化性: 34.871124 Å^3
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.04
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 7