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

• ChemBase编号: 608142
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: N1=C(CC(O1)CNC(=O)CC(c1occc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H23FN2O3/c25-19-9-4-6-17(12-19)13-20-14-21(30-27-20)16-26-24(28)15-22(23-10-5-11-29-23)18-7-2-1-3-8-18/h1-12,21-22H,13-16H2,(H,26,28)
• InChIKey: WXGVBCQDTCPPNP-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-(furan-2-yl)-3-phenylpropanamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(furan-2-yl)-3-phenylpropanamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(2-furyl)-3-phenylpropanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.97
• LOG S: -6.33
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4

JChem

• LogD (pH = 5.5): 4.171177
• LogD (pH = 7.4): 4.172738
• Log P: 4.172758
• 摩尔折射率: 111.0756 cm^3
• 极化性: 42.669567 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.689448
• 质子受体: 3
• 质子供体: 1