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

• ChemBase编号: 477465
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1=C(C(=O)N2CC(OCC2)CCCc2ccccc2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-21-18(23)11-10-17(20-21)19(24)22-12-13-25-16(14-22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: UXYXQLUTAILAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1449182
• LogD (pH = 7.4): 2.1449184
• Log P: 2.1449184
• 摩尔折射率: 94.9889 cm^3
• 极化性: 36.58423 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.31
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5