5-chloro-7-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 792327
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H17ClN2O3S/c1-10-15(24-9-19-10)4-5-20(2)17(21)14-7-11-6-12(18)8-13(22-3)16(11)23-14/h6-9H,4-5H2,1-3H3
• InChIKey: YQQYYBZBBLIVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-chloro-7-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-chloro-7-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.732145
• LogD (pH = 7.4): 2.7324688
• Log P: 2.732473
• 摩尔折射率: 93.9784 cm^3
• 极化性: 36.630753 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: 2.03
• LOG S: -3.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5