N-(2-fluorophenyl)-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)formamido]propanamide

• ChemBase编号: 786308
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H15FN4O3/c19-13-7-3-4-8-14(13)21-15(24)9-10-20-18(26)16-11-5-1-2-6-12(11)17(25)23-22-16/h1-8H,9-10H2,(H,20,26)(H,21,24)(H,23,25)
• InChIKey: NGWOFEVPZONDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)formamido]propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[(4-oxo-3H-phthalazin-1-yl)formamido]propanamide
• 别名: N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): 1.5032002
• Log P: 1.5033616
• 摩尔折射率: 93.7878 cm^3
• 极化性: 34.10256 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.779442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5033596

Provided by Chembridge

• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3