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

• ChemBase编号: 396009
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C23H20ClN3O2/c24-18-4-2-17(3-5-18)23(7-8-23)22(28)27-13-19-12-16-11-15(1-6-21(16)29-19)20-14-25-9-10-26-20/h1-6,9-11,14,19H,7-8,12-13H2,(H,27,28)
• InChIKey: WICAWJNFTXTZEF-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}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.397226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6084766
• LogD (pH = 7.4): 3.6084828
• Log P: 3.6084828
• 摩尔折射率: 110.145 cm^3
• 极化性: 44.25108 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: 3.72
• LOG S: -6.2
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5