4-chloro-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 319419
• 分子式: C21H17ClN2O2
• 平均质量: 364.82488
• 单一同位素质量: 364.09785547
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C21H17ClN2O2/c22-16-9-7-14(8-10-16)21(25)24-13-17-12-15-4-3-5-18(20(15)26-17)19-6-1-2-11-23-19/h1-11,17H,12-13H2,(H,24,25)
• InChIKey: WCWUJYNUOFKRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-chloro-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.713943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2046394
• LogD (pH = 7.4): 4.210638
• Log P: 4.2107153
• 摩尔折射率: 100.9772 cm^3
• 极化性: 40.145264 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 4.53
• LOG S: -6.1
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4