2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 522181
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-21-26-10-2-3-11-27(26)29(35)33(31-21)18-28(34)32(17-24-8-4-5-13-30-24)16-22-7-6-9-25(15-22)37-20-23-12-14-36-19-23/h2-11,13,15,23H,12,14,16-20H2,1H3
• InChIKey: AZUXYNNYSXWWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.508205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3332808
• LogD (pH = 7.4): 2.350725
• Log P: 2.3509524
• 摩尔折射率: 140.1962 cm^3
• 极化性: 53.53882 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -5.74
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9