N-[cyclopropyl(pyridin-2-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 756199
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c1(C(=O)N(C(C2CC2)c2ncccc2)C)oc2c(c1C)cccc2F
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)C(c1ccccn1)C1CC1
• InChI: InChI=1S/C20H19FN2O2/c1-12-14-6-5-7-15(21)19(14)25-18(12)20(24)23(2)17(13-9-10-13)16-8-3-4-11-22-16/h3-8,11,13,17H,9-10H2,1-2H3
• InChIKey: YKPIYNNBMLCTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-7-fluoro-N,3-dimethyl-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): 3.5732665
• LogD (pH = 7.4): 3.5871127
• Log P: 3.5872922
• 摩尔折射率: 92.5268 cm^3
• 极化性: 36.138527 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: 2.03
• LOG S: -2.1
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4