N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 365875
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1cnc(Cl)cc1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11(16-13-5-3-4-6-14(13)17(24)22-21-16)18(25)23(2)10-12-7-8-15(19)20-9-12/h3-9,11H,10H2,1-2H3,(H,22,24)
• InChIKey: UWIXMPHOAYCQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.241671
• LogD (pH = 7.4): 2.2415934
• Log P: 2.2416809
• 摩尔折射率: 96.8523 cm^3
• 极化性: 36.05798 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4