3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1H-indol-5-ylmethyl)propanamide

• ChemBase编号: 631823
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)cc[nH]2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H17FN4O/c20-14-2-4-16-17(10-14)24-18(23-16)5-6-19(25)22-11-12-1-3-15-13(9-12)7-8-21-15/h1-4,7-10,21H,5-6,11H2,(H,22,25)(H,23,24)
• InChIKey: NWRDMWLNCBENMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1H-indol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(1H-indol-5-ylmethyl)propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(1H-indol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900499
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3529205
• LogD (pH = 7.4): 2.5860238
• Log P: 2.590102
• 摩尔折射率: 92.9369 cm^3
• 极化性: 37.666405 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.45
• LOG S: -4.86
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5