N-(furan-2-ylmethyl)-5-(methoxymethyl)-N-(3-methylbutan-2-yl)furan-2-carboxamide

• ChemBase编号: 553764
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N(C(=O)c1oc(cc1)COC)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H23NO4/c1-12(2)13(3)18(10-14-6-5-9-21-14)17(19)16-8-7-15(22-16)11-20-4/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: UIXUBYKRRYTVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(methoxymethyl)-N-(3-methylbutan-2-yl)furan-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(methoxymethyl)-N-(3-methylbutan-2-yl)furan-2-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5728607
• LogD (pH = 7.4): 2.5728607
• Log P: 2.5728607
• 摩尔折射率: 83.9318 cm^3
• 极化性: 31.933933 Å^3
• 极化表面积: 55.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.73
• 极化表面积: 55.82 Å^2
• 可自由旋转的化学键: 7