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

• ChemBase编号: 339567
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: N1=C(CC(O1)CNC(=O)CCc1c(ncs1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1scnc1C)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2S/c1-12-17(25-11-21-12)6-7-18(23)20-10-16-9-15(22-24-16)8-13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,23)
• InChIKey: GQEMSPFDVWTDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6905358
• LogD (pH = 7.4): 2.692223
• Log P: 2.6922445
• 摩尔折射率: 93.7021 cm^3
• 极化性: 35.810318 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: 2.15
• LOG S: -4.66
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 7