N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 725913
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O3/c1-18-4-2-5-19(16-18)17-26-30-29-25(33-26)12-11-24(31)28-14-13-22(23-6-3-15-32-23)20-7-9-21(27)10-8-20/h2-10,15-16,22H,11-14,17H2,1H3,(H,28,31)
• InChIKey: JVRKUVBLVCPDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.372073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7936933
• LogD (pH = 7.4): 3.7936933
• Log P: 3.7936933
• 摩尔折射率: 124.5368 cm^3
• 极化性: 46.53359 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -7.38
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 10