7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 469522
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C20H20ClNO3/c1-12-10-16-13(2)18(25-19(16)17(21)11-12)20(23)22-9-8-14-4-6-15(24-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,23)
• InChIKey: YZQLONYUUYAHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.613037
• LogD (pH = 7.4): 4.613037
• Log P: 4.613037
• 摩尔折射率: 99.4697 cm^3
• 极化性: 38.75974 Å^3
• 极化表面积: 51.47 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: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.4
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4