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

• ChemBase编号: 328469
• 分子式: C21H20FN3O2S
• 平均质量: 397.4658032
• 单一同位素质量: 397.12602612
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2S/c22-15-7-5-14(6-8-15)11-16-12-17(27-25-16)13-23-20(26)9-10-21-24-18-3-1-2-4-19(18)28-21/h1-8,17H,9-13H2,(H,23,26)
• InChIKey: JHIKXRWOYJLXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7731254
• LogD (pH = 7.4): 3.775449
• Log P: 3.7754786
• 摩尔折射率: 104.4602 cm^3
• 极化性: 41.50707 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 3.3
• LOG S: -5.59
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 7