1-(4-chlorophenyl)-N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 675376
• 分子式: C24H20ClFN2O2
• 平均质量: 422.8792032
• 单一同位素质量: 422.11973379
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(cc2F)c2ncccc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1ccccn1
• InChI: InChI=1S/C24H20ClFN2O2/c25-18-6-4-17(5-7-18)24(8-9-24)23(29)28-14-19-12-16-11-15(13-20(26)22(16)30-19)21-3-1-2-10-27-21/h1-7,10-11,13,19H,8-9,12,14H2,(H,28,29)
• InChIKey: BVBZWDFQCQFETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-fluoro-5-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.936743
• LogD (pH = 7.4): 4.9684367
• Log P: 4.9688573
• 摩尔折射率: 112.5183 cm^3
• 极化性: 44.794456 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -7.28
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5