N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 843606
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1nn(C)c(=O)c2c1cccc2)CC
• InChI: InChI=1S/C21H23N3O3/c1-4-24(14-15-10-6-9-13-18(15)27-5-2)21(26)19-16-11-7-8-12-17(16)20(25)23(3)22-19/h6-13H,4-5,14H2,1-3H3
• InChIKey: KGPDTWWCPXVFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9391315
• LogD (pH = 7.4): 2.9391315
• Log P: 2.9391315
• 摩尔折射率: 104.8765 cm^3
• 极化性: 39.349277 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6