N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-oxopentanamide

• ChemBase编号: 335459
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)C
• InChI: InChI=1S/C20H21ClN2O3/c1-3-12(2)18(24)20(25)23-11-16-9-14-8-15(21)10-17(19(14)26-16)13-4-6-22-7-5-13/h4-8,10,12,16H,3,9,11H2,1-2H3,(H,23,25)
• InChIKey: ZWNJFRGRRWVMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.76414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9028885
• LogD (pH = 7.4): 3.9473786
• Log P: 3.948001
• 摩尔折射率: 99.8271 cm^3
• 极化性: 40.034386 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.05
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5