N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 363851
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)CCC1)CC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H21N3O4/c1-25-15-7-2-3-8-16(15)26-19-14(6-4-10-20-19)12-21-17(23)13-22-11-5-9-18(22)24/h2-4,6-8,10H,5,9,11-13H2,1H3,(H,21,23)
• InChIKey: LFPXIXLIQGVUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.613279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.982601
• LogD (pH = 7.4): 0.98265696
• Log P: 0.9826577
• 摩尔折射率: 95.4313 cm^3
• 极化性: 36.8793 Å^3
• 极化表面积: 80.76 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: 1.14
• LOG S: -2.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6