N-[(2-methoxyphenyl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 468586
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(c1c(cco1)C)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1occc1C)Cc1cccnc1
• InChI: InChI=1S/C20H20N2O3/c1-15-9-11-25-19(15)20(23)22(13-16-6-5-10-21-12-16)14-17-7-3-4-8-18(17)24-2/h3-12H,13-14H2,1-2H3
• InChIKey: VGWARDXNBMXAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8462586
• LogD (pH = 7.4): 2.9174995
• Log P: 2.9185088
• 摩尔折射率: 95.8934 cm^3
• 极化性: 36.27951 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.62
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6