N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 587933
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)C(C(=O)N(Cc2nccc(c2)OC)C)CCN1c1ccccc1
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O3/c1-21(13-14-12-16(25-2)8-10-20-14)18(23)17-9-11-22(19(17)24)15-6-4-3-5-7-15/h3-8,10,12,17H,9,11,13H2,1-2H3
• InChIKey: MUTFMMKSBYCMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.060177
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79933614
• LogD (pH = 7.4): 1.1018792
• Log P: 1.1077149
• 摩尔折射率: 93.2362 cm^3
• 极化性: 36.110336 Å^3
• 极化表面积: 62.74 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: 2.07
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4