2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 832189
• 分子式: C17H19N5O5
• 平均质量: 373.36326
• 单一同位素质量: 373.13861873
• SMILES: c1(C(=O)N2CCN(C(c3cc4c(OCCO4)cc3)C(=O)O)CC2)nc[nH]n1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H19N5O5/c23-16(15-18-10-19-20-15)22-5-3-21(4-6-22)14(17(24)25)11-1-2-12-13(9-11)27-8-7-26-12/h1-2,9-10,14H,3-8H2,(H,24,25)(H,18,19,20)
• InChIKey: QHSLLUWSFXUYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.6314761
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5767007
• LogD (pH = 7.4): -3.1844652
• Log P: -2.5463922
• 摩尔折射率: 94.9022 cm^3
• 极化性: 35.51838 Å^3
• 极化表面积: 120.88 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: 8
• 质子供体: 2
• Log P: -0.28
• LOG S: -5.06
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 4