N-benzyl-7-chloro-N-(2-hydroxyethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 355354
• 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)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)Cc1ccccc1
• InChI: InChI=1S/C20H20ClNO3/c1-13-10-16-14(2)18(25-19(16)17(21)11-13)20(24)22(8-9-23)12-15-6-4-3-5-7-15/h3-7,10-11,23H,8-9,12H2,1-2H3
• InChIKey: ZRXOTKGBQKLMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-chloro-N-(2-hydroxyethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-benzyl-7-chloro-N-(2-hydroxyethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-benzyl-7-chloro-N-(2-hydroxyethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.015621
• LogD (pH = 7.4): 4.015621
• Log P: 4.015621
• 摩尔折射率: 99.4405 cm^3
• 极化性: 38.701954 Å^3
• 极化表面积: 53.68 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: 4.66
• LOG S: -4.72
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5