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

• ChemBase编号: 346435
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O4/c1-23(10-16(25)26-2)15(24)7-6-13-21-22-14(27-13)9-11-4-3-5-12(8-11)17(18,19)20/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: YMBUNECFACRIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0021529
• LogD (pH = 7.4): 1.0021529
• Log P: 1.0021529
• 摩尔折射率: 89.9232 cm^3
• 极化性: 33.00086 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -4.1
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7