1-(4-chlorophenyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 358018
• 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(c3cncnc3)cccc2C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C23H20ClN3O2/c24-18-6-4-17(5-7-18)23(8-9-23)22(28)27-13-19-10-15-2-1-3-20(21(15)29-19)16-11-25-14-26-12-16/h1-7,11-12,14,19H,8-10,13H2,(H,27,28)
• InChIKey: KWBLYUBILPEWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.484991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.73445
• LogD (pH = 7.4): 3.7344668
• Log P: 3.734467
• 摩尔折射率: 111.4951 cm^3
• 极化性: 44.25947 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: 3.51
• LOG S: -5.7
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5