5-{2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 621293
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(c1c(c2oc(C(=O)NC)cc2)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(o1)C(=O)NC
• InChI: InChI=1S/C20H26N2O4/c1-12(2)22(13(3)4)20(24)18-14(8-7-9-16(18)25-6)15-10-11-17(26-15)19(23)21-5/h7-13H,1-6H3,(H,21,23)
• InChIKey: BNICOWXWEQUDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[bis(propan-2-yl)carbamoyl]-3-methoxyphenyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[2-(diisopropylcarbamoyl)-3-methoxyphenyl]-N-methylfuran-2-carboxamide
• 别名: 5-{2-[(diisopropylamino)carbonyl]-3-methoxyphenyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.349423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3621223
• LogD (pH = 7.4): 2.3621223
• Log P: 2.3621225
• 摩尔折射率: 101.1075 cm^3
• 极化性: 39.231064 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 1.82
• LOG S: -3.37
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6