3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 427590
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c22-15-6-7-17-18(12-15)25-19(24-17)8-9-20(26)23-13-21(10-11-21)14-27-16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,23,26)(H,24,25)
• InChIKey: XXTYVUUVZSXGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.900529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.741644
• LogD (pH = 7.4): 2.9747472
• Log P: 2.9788256
• 摩尔折射率: 99.6125 cm^3
• 极化性: 39.77508 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.62
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8