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

• ChemBase编号: 776848
• 分子式: C24H22ClN3O2
• 平均质量: 419.90338
• 单一同位素质量: 419.14005464
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nccnc4)cc3)C2)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C24H22ClN3O2/c25-19-5-3-18(4-6-19)24(8-1-9-24)23(29)28-14-20-13-17-12-16(2-7-22(17)30-20)21-15-26-10-11-27-21/h2-7,10-12,15,20H,1,8-9,13-14H2,(H,28,29)
• InChIKey: GCSQZMZULBCBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0530453
• LogD (pH = 7.4): 4.0530515
• Log P: 4.0530515
• 摩尔折射率: 114.746 cm^3
• 极化性: 46.09382 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: 4.28
• LOG S: -6.53
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5