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

• ChemBase编号: 681876
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(ncc1)C)CC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cn1ccnc1C
• InChI: InChI=1S/C19H20N4O3/c1-14-20-10-11-23(14)13-18(24)22-12-15-6-5-9-21-19(15)26-17-8-4-3-7-16(17)25-2/h3-11H,12-13H2,1-2H3,(H,22,24)
• InChIKey: UPVZTHFLLJTEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.501769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5367111
• LogD (pH = 7.4): 1.321694
• Log P: 1.5401075
• 摩尔折射率: 96.6269 cm^3
• 极化性: 37.18943 Å^3

Provided by Chembridge

• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.09