3-methyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 603111
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1nn(C)c(=O)c2c1cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-3-15-25(16-9-12-17-10-5-4-6-11-17)22(27)20-18-13-7-8-14-19(18)21(26)24(2)23-20/h4-14H,3,15-16H2,1-2H3/b12-9+
• InChIKey: IMQPGYZPBWMBJR-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylphthalazine-1-carboxamide
• 别名: 3-methyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.872433
• LogD (pH = 7.4): 3.872433
• Log P: 3.872433
• 摩尔折射率: 108.5073 cm^3
• 极化性: 40.349476 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.2
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6