6-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 748048
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H25N3O4/c1-25-16-4-2-3-14(11-16)12-17-13-22(9-10-26-17)19(24)8-6-15-5-7-18(23)21-20-15/h2-4,11,17H,5-10,12-13H2,1H3,(H,21,23)
• InChIKey: ZLTFEPYYQIJRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[2-(3-methoxybenzyl)-4-morpholinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7396518
• LogD (pH = 7.4): 0.7396891
• Log P: 0.73970234
• 摩尔折射率: 96.4518 cm^3
• 极化性: 37.356102 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.64
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5