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

• ChemBase编号: 631705
• 分子式: C16H15ClN2O2S
• 平均质量: 334.8205
• 单一同位素质量: 334.05427641
• SMILES: s1c(c(nc1CCNC(=O)c1cc2cc(oc2cc1)C)C)Cl
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCCc1sc(c(n1)C)Cl
• InChI: InChI=1S/C16H15ClN2O2S/c1-9-7-12-8-11(3-4-13(12)21-9)16(20)18-6-5-14-19-10(2)15(17)22-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,20)
• InChIKey: JBTMXCOENFTDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0010757
• LogD (pH = 7.4): 3.0011024
• Log P: 3.0011027
• 摩尔折射率: 86.4275 cm^3
• 极化性: 34.06671 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.08
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4