N-[(2-methylphenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 347973
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1c(C)cccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-4-13-25(14-17-10-6-5-9-15(17)2)22(27)16(3)20-18-11-7-8-12-19(18)21(26)24-23-20/h4-12,16H,1,13-14H2,2-3H3,(H,24,26)
• InChIKey: PJFYPOSLUPJVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(2-methylbenzyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8798015
• LogD (pH = 7.4): 3.8797152
• Log P: 3.8798027
• 摩尔折射率: 107.347 cm^3
• 极化性: 40.200497 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6