N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 794192
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H24FN3O2/c23-16-9-10-17-19(13-16)25-21(24-17)11-12-22(27)26-18-7-4-8-20(18)28-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,18,20H,4,7-8,11-12,14H2,(H,24,25)(H,26,27)/t18-,20-/m1/s1
• InChIKey: DPMXGCTWKQYDET-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1770833
• LogD (pH = 7.4): 3.4101865
• Log P: 3.4142647
• 摩尔折射率: 104.3763 cm^3
• 极化性: 41.626747 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.88
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7