3-methyl-N-[2-(pyridin-3-yloxy)propyl]furan-2-carboxamide

• ChemBase编号: 378929
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(C(=O)NCC(Oc2cnccc2)C)c(cco1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1occc1C
• InChI: InChI=1S/C14H16N2O3/c1-10-5-7-18-13(10)14(17)16-8-11(2)19-12-4-3-6-15-9-12/h3-7,9,11H,8H2,1-2H3,(H,16,17)
• InChIKey: JOIRRYSNPDSURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(pyridin-3-yloxy)propyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(pyridin-3-yloxy)propyl]furan-2-carboxamide
• 别名: 3-methyl-N-[2-(pyridin-3-yloxy)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.525051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3963606
• LogD (pH = 7.4): 1.4632411
• Log P: 1.4641824
• 摩尔折射率: 70.2793 cm^3
• 极化性: 26.72073 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.62
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5