N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 325233
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H19FN4O2/c1-2-11-8-12(23-21-11)9-18-16(22)6-5-15-19-13-4-3-10(17)7-14(13)20-15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: XVMYMZPLVLSQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5343606
• LogD (pH = 7.4): 1.7834213
• Log P: 1.787707
• 摩尔折射率: 82.205 cm^3
• 极化性: 32.79093 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.75
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6