N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 562602
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-21(2)18(7-9-25-10-8-18)13-19-16(23)12-22-17(24)15-6-4-3-5-14(15)11-20-22/h3-6,11H,7-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: QMZGEBYTZIKVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.024216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2389574
• LogD (pH = 7.4): -1.698333
• Log P: 0.011881086
• 摩尔折射率: 96.2619 cm^3
• 极化性: 36.12462 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5