6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 504080
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O4/c1-22-18(24)7-5-15(21-22)19(25)23-8-2-3-14(12-23)20-13-4-6-16-17(11-13)27-10-9-26-16/h4-7,11,14,20H,2-3,8-10,12H2,1H3
• InChIKey: LUYSCLBRBZQMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65684986
• LogD (pH = 7.4): 0.7781881
• Log P: 0.77997816
• 摩尔折射率: 101.196 cm^3
• 极化性: 37.534046 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.45
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3