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

• ChemBase编号: 493094
• 分子式: C18H18F3N5O3
• 平均质量: 409.3624296
• 单一同位素质量: 409.13617412
• SMILES: c1(nonc1C)CN(C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O3/c1-11-14(25-29-24-11)10-26(2)17(27)7-6-15-22-23-16(28-15)9-12-4-3-5-13(8-12)18(19,20)21/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: DBEXKXYEYMBJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.904436
• LogD (pH = 7.4): 0.90443605
• Log P: 0.90443605
• 摩尔折射率: 98.122 cm^3
• 极化性: 35.041107 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -4.1
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7