2-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 354440
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)Cn2c(=O)cc(cn2)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H22N6O3/c1-22(2)14-11-17(26)25(20-12-14)13-18(27)23-7-9-24(10-8-23)19-21-15-5-3-4-6-16(15)28-19/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: XCJDJNABGKQGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.590905
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4898252
• LogD (pH = 7.4): 0.4898286
• Log P: 0.48982862
• 摩尔折射率: 104.939 cm^3
• 极化性: 39.66421 Å^3
• 极化表面积: 85.49 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.77
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 4