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

• ChemBase编号: 318691
• 分子式: C25H23ClN2O2
• 平均质量: 418.91532
• 单一同位素质量: 418.14480567
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3ncccc3C)cc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C25H23ClN2O2/c1-16-3-2-12-27-23(16)17-4-9-22-18(13-17)14-21(30-22)15-28-24(29)25(10-11-25)19-5-7-20(26)8-6-19/h2-9,12-13,21H,10-11,14-15H2,1H3,(H,28,29)
• InChIKey: RFXNMTILSGTLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2254205
• LogD (pH = 7.4): 5.3379183
• Log P: 5.3395767
• 摩尔折射率: 117.3431 cm^3
• 极化性: 46.915905 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5