3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 575702
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)CCNC(=O)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C18H21N3O3/c1-13-6-3-4-8-16(13)24-18-15(7-5-10-20-18)12-21-17(23)9-11-19-14(2)22/h3-8,10H,9,11-12H2,1-2H3,(H,19,22)(H,21,23)
• InChIKey: NVIMMMMYFNEVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• 别名: N~3~-acetyl-N~1~-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-beta-alaninamide

理论计算性质

Provided by Chembridge

• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 90.9167 cm^3
• 极化性: 34.993614 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.717619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4400188
• LogD (pH = 7.4): 1.4400831
• Log P: 1.440084