6-methoxy-N,3-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 688636
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H22N2O3S/c1-11(2)18-20-13(10-25-18)9-21(4)19(22)17-12(3)15-7-6-14(23-5)8-16(15)24-17/h6-8,10-11H,9H2,1-5H3
• InChIKey: WAGNARGQQRMDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5368433
• LogD (pH = 7.4): 3.53743
• Log P: 3.5374374
• 摩尔折射率: 98.0937 cm^3
• 极化性: 38.320843 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: 2.36
• LOG S: -3.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5