7-chloro-N-ethyl-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 521412
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)Cc1ccncc1
• InChI: InChI=1S/C19H19ClN2O2/c1-4-22(11-14-5-7-21-8-6-14)19(23)17-13(3)15-9-12(2)10-16(20)18(15)24-17/h5-10H,4,11H2,1-3H3
• InChIKey: PNQYMQLUKMHHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-ethyl-3,5-dimethyl-N-(4-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): 3.7352583
• LogD (pH = 7.4): 3.8432393
• Log P: 3.844859
• 摩尔折射率: 95.7399 cm^3
• 极化性: 37.182384 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: 4.16
• LOG S: -4.43
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3