N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 720627
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(C(=O)NCc2c(c(c(cc2)OC)F)F)cc(oc1)CN1CCOCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H20F2N2O4/c1-24-15-3-2-12(16(19)17(15)20)9-21-18(23)13-8-14(26-11-13)10-22-4-6-25-7-5-22/h2-3,8,11H,4-7,9-10H2,1H3,(H,21,23)
• InChIKey: YVHYDGWJOPVKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.797931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3519375
• LogD (pH = 7.4): 1.676705
• Log P: 1.6829109
• 摩尔折射率: 91.5498 cm^3
• 极化性: 34.173 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6