N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 742833
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(C3CCOCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2/c28-23(21-6-3-13-27(21)18-11-14-29-15-12-18)24-17-9-7-16(8-10-17)22-25-19-4-1-2-5-20(19)26-22/h1-2,4-5,7-10,18,21H,3,6,11-15H2,(H,24,28)(H,25,26)
• InChIKey: TWLPIQUQXXPXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 11.510111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20384252
• LogD (pH = 7.4): 2.111995
• Log P: 2.992423
• 摩尔折射率: 124.1239 cm^3
• 极化性: 45.308025 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.94
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4