N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 654113
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-2-4-8-20(17)19-10-12-26(15-19)13-11-24-22(28)16-27-23(29)21-9-5-3-7-18(21)14-25-27/h2-9,14,19H,10-13,15-16H2,1H3,(H,24,28)
• InChIKey: OLMXXGOMVNDUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.173551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40124223
• LogD (pH = 7.4): 1.3322794
• Log P: 2.5449219
• 摩尔折射率: 115.0456 cm^3
• 极化性: 43.005844 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6