5-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 375353
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CC(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C17H23NO3S/c1-12(2)9-18(10-16-13(3)7-8-22-16)17(19)15-6-5-14(21-15)11-20-4/h5-8,12H,9-11H2,1-4H3
• InChIKey: LIKUBJFJDZPIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• 别名: N-isobutyl-5-(methoxymethyl)-N-[(3-methyl-2-thienyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5223417
• LogD (pH = 7.4): 3.5223417
• Log P: 3.5223417
• 摩尔折射率: 89.0532 cm^3
• 极化性: 33.634735 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.36
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7