2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide

• ChemBase编号: 313879
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)Nc2c(C(=O)N(CC3OCCCC3)C)cccc2)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NC(=O)c1ccoc1C)CC1CCCCO1
• InChI: InChI=1S/C20H24N2O4/c1-14-16(10-12-25-14)19(23)21-18-9-4-3-8-17(18)20(24)22(2)13-15-7-5-6-11-26-15/h3-4,8-10,12,15H,5-7,11,13H2,1-2H3,(H,21,23)
• InChIKey: REKQYWAFGWMKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• 别名: 2-methyl-N-(2-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.246762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2160873
• LogD (pH = 7.4): 3.2160816
• Log P: 3.2160876
• 摩尔折射率: 100.9821 cm^3
• 极化性: 37.282654 Å^3
• 极化表面积: 71.78 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: 2.15
• LOG S: -3.63
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5