2-(2,5-dimethylphenoxy)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase编号: 361785
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)C(Oc1c(ccc(c1)C)C)C)cccc2
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-12-8-9-13(2)18(10-12)26-14(3)19(24)21-11-17-15-6-4-5-7-16(15)20(25)23-22-17/h4-10,14H,11H2,1-3H3,(H,21,24)(H,23,25)
• InChIKey: HRXFJWPBWOJKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.029885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8422604
• LogD (pH = 7.4): 2.8421712
• Log P: 2.8422616
• 摩尔折射率: 99.3382 cm^3
• 极化性: 37.367035 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5