2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 373683
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C24H27N3O2/c1-18(2)16-26(15-9-12-20-10-5-4-6-11-20)23(28)17-27-24(29)22-14-8-7-13-21(22)19(3)25-27/h4-14,18H,15-17H2,1-3H3/b12-9+
• InChIKey: RULQDUVJTBQUQF-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-isobutyl-2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.572426
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.755795
• LogD (pH = 7.4): 3.755795
• Log P: 3.755795
• 摩尔折射率: 117.2686 cm^3
• 极化性: 44.042137 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7