N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 473104
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)C1OCCC1)Cl
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H21ClN2O3/c23-16-9-15-10-17(12-25-22(26)20-2-1-7-27-20)28-21(15)18(11-16)13-3-4-19-14(8-13)5-6-24-19/h3-6,8-9,11,17,20,24H,1-2,7,10,12H2,(H,25,26)
• InChIKey: KZKKLMXHSPEONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.563945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7307572
• LogD (pH = 7.4): 3.730757
• Log P: 3.7307572
• 摩尔折射率: 107.6618 cm^3
• 极化性: 44.187984 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.46
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4