N-methyl-5-phenoxy-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 650461
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: C(=O)(c1oc(cc1)Oc1ccccc1)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(o1)Oc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C19H18N2O3/c1-14(15-7-6-12-20-13-15)21(2)19(22)17-10-11-18(24-17)23-16-8-4-3-5-9-16/h3-14H,1-2H3
• InChIKey: VKEAFGZGAOREQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenoxy-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-phenoxy-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• 别名: N-methyl-5-phenoxy-N-(1-pyridin-3-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.775579
• LogD (pH = 7.4): 2.8434818
• Log P: 2.8444388
• 摩尔折射率: 89.6893 cm^3
• 极化性: 34.578896 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.33
• LOG S: -3.1
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5