N-[2-(pyridin-3-yloxy)ethyl]naphthalene-2-carboxamide

• ChemBase编号: 430145
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: C(=O)(c1cc2c(cc1)cccc2)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C18H16N2O2/c21-18(20-10-11-22-17-6-3-9-19-13-17)16-8-7-14-4-1-2-5-15(14)12-16/h1-9,12-13H,10-11H2,(H,20,21)
• InChIKey: YGJBJNXKPJGYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]naphthalene-2-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]naphthalene-2-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-2-naphthamide

理论计算性质

JChem

• Acid pKa: 14.997802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3941336
• LogD (pH = 7.4): 2.4624524
• Log P: 2.463416
• 摩尔折射率: 84.8786 cm^3
• 极化性: 33.74426 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5