4-(4-chlorophenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]butanamide

• ChemBase编号: 448061
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)CCCc1ccc(Cl)cc1)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c(=O)c2c1cccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O2/c20-14-10-8-13(9-11-14)4-3-7-18(24)21-12-17-15-5-1-2-6-16(15)19(25)23-22-17/h1-2,5-6,8-11H,3-4,7,12H2,(H,21,24)(H,23,25)
• InChIKey: HHSFHCJCDNYHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.034729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0572715
• LogD (pH = 7.4): 3.0571835
• Log P: 3.0572727
• 摩尔折射率: 97.5285 cm^3
• 极化性: 36.871075 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6