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

• ChemBase编号: 320013
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(c(CNC(=O)COC)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COCC(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C16H18N2O4/c1-20-11-15(19)18-10-12-6-5-9-17-16(12)22-14-8-4-3-7-13(14)21-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: MRMBISMGBNXOKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4630836
• LogD (pH = 7.4): 1.4631392
• Log P: 1.4631404
• 摩尔折射率: 81.2892 cm^3
• 极化性: 31.55818 Å^3
• 极化表面积: 69.68 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: 1.01
• LOG S: -2.28
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5