1-(4-chlorophenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 347487
• 分子式: C25H24ClN3O2
• 平均质量: 433.92996
• 单一同位素质量: 433.1557047
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H24ClN3O2/c1-15-13-27-16(2)22(29-15)21-5-3-4-17-12-20(31-23(17)21)14-28-24(30)25(10-11-25)18-6-8-19(26)9-7-18/h3-9,13,20H,10-12,14H2,1-2H3,(H,28,30)
• InChIKey: UBZKESDABXLPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.61834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8712058
• LogD (pH = 7.4): 3.871223
• Log P: 3.8712232
• 摩尔折射率: 119.328 cm^3
• 极化性: 47.78756 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: 4.42
• LOG S: -6.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5