6-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 604380
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1=C(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22-12-11-21(24-25-22)23(28)26-13-14-29-19(16-26)15-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,25,27)
• InChIKey: IBLJJXFQHIDJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[2-(2,2-diphenylethyl)-4-morpholinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.642249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8974965
• LogD (pH = 7.4): 2.8974748
• Log P: 2.8974967
• 摩尔折射率: 110.1348 cm^3
• 极化性: 42.48055 Å^3

Provided by Chembridge

• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.97