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

• ChemBase编号: 570708
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1cccc2c1oc(c2)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H23N3O3/c1-4-25(22(26)17-7-5-6-15-12-14(2)28-21(15)17)11-10-20-23-18-9-8-16(27-3)13-19(18)24-20/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,24)
• InChIKey: JELDWYZGLQJVCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6931698
• LogD (pH = 7.4): 3.1391373
• Log P: 3.14997
• 摩尔折射率: 107.6819 cm^3
• 极化性: 43.112225 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.38
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6