3,5-dimethyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 506623
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1[nH]c2c(n1)cccc2C
• InChI: InChI=1S/C21H21N3O2/c1-12-7-8-17-15(11-12)14(3)20(26-17)21(25)22-10-9-18-23-16-6-4-5-13(2)19(16)24-18/h4-8,11H,9-10H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: CHEZHKBENWPHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.187658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4531016
• LogD (pH = 7.4): 3.9734843
• Log P: 3.9878614
• 摩尔折射率: 101.4248 cm^3
• 极化性: 40.46369 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.87
• LOG S: -6.41
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4