N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylmorpholine-4-carboxamide

• ChemBase编号: 346244
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2c(cc(NC(=O)N3CC(OCC3)c3ccccc3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-16-14-18(9-10-19(16)25-11-5-8-21(25)26)23-22(27)24-12-13-28-20(15-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,14,20H,5,8,11-13,15H2,1H3,(H,23,27)
• InChIKey: OURNJOKHFWQEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylmorpholine-4-carboxamide
• IUPAC传统名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylmorpholine-4-carboxamide
• 别名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.528597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7327032
• LogD (pH = 7.4): 2.732703
• Log P: 2.7327032
• 摩尔折射率: 108.6638 cm^3
• 极化性: 41.019695 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3