2-methyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 351234
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1=C(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-23-20(25)10-9-19(22-23)21(26)24-11-12-27-17(14-24)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3
• InChIKey: LTIJLGLUBCROQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[2-(1-naphthylmethyl)-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): 2.2452579
• LogD (pH = 7.4): 2.2452579
• Log P: 2.2452579
• 摩尔折射率: 102.2371 cm^3
• 极化性: 40.46194 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.34
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3