2-methyl-5-{4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 385763
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(c3cc(=O)n(nc3)C)CC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23N5O3/c1-13(2)19-22-16-10-14(4-5-17(16)28-19)20(27)25-8-6-24(7-9-25)15-11-18(26)23(3)21-12-15/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: MQHWOZMJYZQGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-isopropyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2437193
• LogD (pH = 7.4): 1.2437212
• Log P: 1.2437212
• 摩尔折射率: 105.8508 cm^3
• 极化性: 40.068146 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3