7-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 685043
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H21FN2O3/c1-14-17-5-2-6-18(22)20(17)27-19(14)21(25)24(13-16-4-3-11-26-16)12-15-7-9-23-10-8-15/h2,5-10,16H,3-4,11-13H2,1H3
• InChIKey: OKIDRYOYKPFFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8222759
• LogD (pH = 7.4): 2.9302564
• Log P: 2.9318757
• 摩尔折射率: 99.6164 cm^3
• 极化性: 38.681694 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5