1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 346296
• 分子式: C26H26ClN3O2
• 平均质量: 447.95654
• 单一同位素质量: 447.17135477
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2(c3ccc(cc3)Cl)CCC2)cc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26ClN3O2/c1-16-14-28-17(2)24(30-16)18-4-9-23-19(12-18)13-22(32-23)15-29-25(31)26(10-3-11-26)20-5-7-21(27)8-6-20/h4-9,12,14,22H,3,10-11,13,15H2,1-2H3,(H,29,31)
• InChIKey: IRCSDRVGPPSCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.495793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.315758
• LogD (pH = 7.4): 4.3157916
• Log P: 4.315792
• 摩尔折射率: 123.929 cm^3
• 极化性: 49.624184 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 4.98
• LOG S: -7.66
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5