3-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 695114
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(c(c(ccc1OC)CNCCC(=O)NCc1occc1)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNCCC(=O)NCc1ccco1
• InChI: InChI=1S/C16H18F2N2O3/c1-22-13-5-4-11(15(17)16(13)18)9-19-7-6-14(21)20-10-12-3-2-8-23-12/h2-5,8,19H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: KNUUILUBOXHZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[(2,3-difluoro-4-methoxybenzyl)amino]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.133874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9388189
• LogD (pH = 7.4): 0.7952139
• Log P: 1.5757765
• 摩尔折射率: 80.7084 cm^3
• 极化性: 30.68555 Å^3
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 8