N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 353482
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCc1sc(nc1C)COC
• Canonical SMILES: COCc1sc(c(n1)C)CNC(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H20N2O3S/c1-10-5-6-14-13(7-10)11(2)17(23-14)18(21)19-8-15-12(3)20-16(24-15)9-22-4/h5-7H,8-9H2,1-4H3,(H,19,21)
• InChIKey: VKWKZKZXFWOKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.866227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.749512
• LogD (pH = 7.4): 2.7495477
• Log P: 2.7495482
• 摩尔折射率: 93.9248 cm^3
• 极化性: 36.422245 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5