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

• ChemBase编号: 313617
• 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(c3ncccc3C)cccc2C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H23ClN2O2/c1-16-4-3-13-27-22(16)21-6-2-5-17-14-20(30-23(17)21)15-28-24(29)25(11-12-25)18-7-9-19(26)10-8-18/h2-10,13,20H,11-12,14-15H2,1H3,(H,28,29)
• InChIKey: JUJCOPCFXDDNDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3211713
• LogD (pH = 7.4): 5.3393397
• Log P: 5.3395767
• 摩尔折射率: 117.3431 cm^3
• 极化性: 46.92224 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: -7.07
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5