N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 331568
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13-15-6-4-5-7-16(15)18(25)23(20-13)12-17(24)21(3)10-11-22-9-8-19-14(22)2/h4-9H,10-12H2,1-3H3
• InChIKey: PCAXFFWDITVUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.632125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8045952
• LogD (pH = 7.4): -0.034252677
• Log P: 0.20709464
• 摩尔折射率: 94.9744 cm^3
• 极化性: 35.43639 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.39
• LOG S: -2.65
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5