N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 345537
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O4/c1-13-15-5-3-4-6-16(15)19(26)23(21-13)12-17(24)20-10-14-9-18(25)22(11-14)7-8-27-2/h3-6,14H,7-12H2,1-2H3,(H,20,24)
• InChIKey: MSOFTNNRDOBJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.98604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96105385
• LogD (pH = 7.4): -0.96105385
• Log P: -0.9610538
• 摩尔折射率: 99.9348 cm^3
• 极化性: 37.689434 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.17
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7