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

• ChemBase编号: 574839
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1cc2c(c([nH]c2cc1)C)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O2/c1-12-14(3)24-19-9-8-15(10-18(12)19)11-23-21(27)13(2)20-16-6-4-5-7-17(16)22(28)26-25-20/h4-10,13,24H,11H2,1-3H3,(H,23,27)(H,26,28)
• InChIKey: KYVZCEBDXQWMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.043439
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.223199
• LogD (pH = 7.4): 3.2231126
• Log P: 3.2232
• 摩尔折射率: 109.5238 cm^3
• 极化性: 41.881077 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.67
• LOG S: -4.21
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4