N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 593868
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: c1(C(=O)N2CCN(C(=O)Nc3cc4c(OCCO4)cc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N6O4/c23-15(14-17-10-18-20-14)21-3-5-22(6-4-21)16(24)19-11-1-2-12-13(9-11)26-8-7-25-12/h1-2,9-10H,3-8H2,(H,19,24)(H,17,18,20)
• InChIKey: OTLXZYWXOXUJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.226195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14043993
• LogD (pH = 7.4): 0.08203794
• Log P: 0.14124013
• 摩尔折射率: 93.8627 cm^3
• 极化性: 33.97586 Å^3
• 极化表面积: 112.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.28
• 极化表面积: 112.68 Å^2
• 可自由旋转的化学键: 2