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

• ChemBase编号: 513657
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1ccc(cc1)C)CCOC)C
• Canonical SMILES: COCCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-8-10-17(11-9-15)14-25(12-13-28-3)22(27)16(2)20-18-6-4-5-7-19(18)21(26)24-23-20/h4-11,16H,12-14H2,1-3H3,(H,24,26)
• InChIKey: KMXNDJODKJQXFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.043293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1015763
• LogD (pH = 7.4): 3.1014898
• Log P: 3.1015773
• 摩尔折射率: 109.2278 cm^3
• 极化性: 41.134537 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7