N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase编号: 226454
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H31N3O4/c1-18(2)29-25(31)22-7-5-4-6-21(22)23(28-29)16-24(30)27-17-26(12-14-33-15-13-26)19-8-10-20(32-3)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,27,30)
• InChIKey: XIIPIQXMZLCFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC传统名: 2-(3-isopropyl-4-oxophthalazin-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164282364
• PubChem CID: 71753619

理论计算性质

• Acid pKa: 12.423542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9169755
• LogD (pH = 7.4): 2.9169714
• Log P: 2.9169755
• 摩尔折射率: 127.3732 cm^3
• 极化性: 48.529945 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds