N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

• ChemBase编号: 324922
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1)C
• InChI: InChI=1S/C22H20ClN3O2/c1-13-3-4-14(2)18(7-13)22(27)26-11-17-9-16-8-15(10-19(23)21(16)28-17)20-12-24-5-6-25-20/h3-8,10,12,17H,9,11H2,1-2H3,(H,26,27)
• InChIKey: FYVPVKXTBHKXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.359623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0198793
• LogD (pH = 7.4): 4.0198855
• Log P: 4.0198855
• 摩尔折射率: 108.9027 cm^3
• 极化性: 42.793526 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.81
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4