N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 623757
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CC(=O)NC2)cccn1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-6-13(2)17(12)25-19-14(7-4-8-20-19)10-22-18(24)15-9-16(23)21-11-15/h3-8,15H,9-11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: NUDRWVGKQBXYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.565684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8440995
• LogD (pH = 7.4): 1.8441632
• Log P: 1.8441643
• 摩尔折射率: 94.1551 cm^3
• 极化性: 36.03315 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.47
• LOG S: -2.55
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5