N-(isoquinolin-5-ylmethyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 441782
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H20N2O2/c1-14-7-8-20-19(11-14)15(2)21(26-20)22(25)24(3)13-17-6-4-5-16-12-23-10-9-18(16)17/h4-12H,13H2,1-3H3
• InChIKey: VCSKJSYTSLFCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.763927
• LogD (pH = 7.4): 3.8718643
• Log P: 3.873483
• 摩尔折射率: 102.6367 cm^3
• 极化性: 41.02584 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.64
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3