N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 424624
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N5O4/c1-21-17(24)11-14(12-19-21)22-4-6-23(7-5-22)18(25)20-13-2-3-15-16(10-13)27-9-8-26-15/h2-3,10-12H,4-9H2,1H3,(H,20,25)
• InChIKey: MUORZHMRESUTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0971711
• LogD (pH = 7.4): 0.09717153
• Log P: 0.097171836
• 摩尔折射率: 100.9623 cm^3
• 极化性: 36.841385 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.45
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 2