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

• ChemBase编号: 852691
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O4/c1-26-22(28)18-7-3-2-6-17(18)21(25-26)23(29)27-10-4-5-16(14-27)24-15-8-9-19-20(13-15)31-12-11-30-19/h2-3,6-9,13,16,24H,4-5,10-12,14H2,1H3
• InChIKey: DYPOBXZBYUSOLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7918481
• LogD (pH = 7.4): 1.9101708
• Log P: 1.9119099
• 摩尔折射率: 116.7549 cm^3
• 极化性: 43.426155 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: 1.78
• LOG S: -4.55
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3