N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 827282
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c22-15-5-3-4-14(10-15)11-16-12-17(29-25-16)13-23-20(27)8-9-26-19-7-2-1-6-18(19)24-21(26)28/h1-7,10,17H,8-9,11-13H2,(H,23,27)(H,24,28)
• InChIKey: AVZIABCANMGNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.90636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6178052
• LogD (pH = 7.4): 2.6194618
• Log P: 2.6194842
• 摩尔折射率: 105.8922 cm^3
• 极化性: 39.697662 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.04
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 7