5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 724759
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CC=C)oc(cc1)COC
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)COC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19NO3S/c1-4-9-17(10-14-7-5-12(2)21-14)16(18)15-8-6-13(20-15)11-19-3/h4-8H,1,9-11H2,2-3H3
• InChIKey: SUTNACSVKOFLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-(methoxymethyl)-N-[(5-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): 3.141728
• LogD (pH = 7.4): 3.141728
• Log P: 3.141728
• 摩尔折射率: 84.4868 cm^3
• 极化性: 31.55727 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: 2.67
• LOG S: -3.71
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7