5-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 742876
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H18N2O3S/c1-12-19-14(11-24-12)10-20(2)18(21)17-9-8-16(23-17)13-4-6-15(22-3)7-5-13/h4-9,11H,10H2,1-3H3
• InChIKey: OOYSGIGPVQWXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3278608
• LogD (pH = 7.4): 2.3288302
• Log P: 2.3288426
• 摩尔折射率: 92.5371 cm^3
• 极化性: 36.310303 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5