7-chloro-N-cyclopropyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 465465
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c1(C(=O)N(C2CC2)Cc2ncccc2)c(c2c(o1)c(cc(c2)C)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H19ClN2O2/c1-12-9-16-13(2)18(25-19(16)17(21)10-12)20(24)23(15-6-7-15)11-14-5-3-4-8-22-14/h3-5,8-10,15H,6-7,11H2,1-2H3
• InChIKey: WFMMARAJTLWZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-(2-pyridinylmethyl)-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): 4.0174274
• LogD (pH = 7.4): 4.03486
• Log P: 4.035087
• 摩尔折射率: 97.6803 cm^3
• 极化性: 38.29665 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.68
• LOG S: -2.78
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4