methyl (2S)-3-methyl-2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]butanoate

• ChemBase编号: 412415
• 分子式: C19H22F3N3O4
• 平均质量: 413.3908896
• 单一同位素质量: 413.15624086
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O4/c1-11(2)17(18(27)28-3)23-14(26)7-8-15-24-25-16(29-15)10-12-5-4-6-13(9-12)19(20,21)22/h4-6,9,11,17H,7-8,10H2,1-3H3,(H,23,26)/t17-/m0/s1
• InChIKey: KVHVOSGMUSWENQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]butanoate
• 别名: methyl N-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 11.705443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.234736
• LogD (pH = 7.4): 2.2347174
• Log P: 2.2347364
• 摩尔折射率: 98.516 cm^3
• 极化性: 36.613174 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.77
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7