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

• ChemBase编号: 465462
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1c(noc1CN(CC1N(CCC1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CC1CCCN1C
• InChI: InChI=1S/C17H21F3N4O/c1-23(10-14-4-3-9-24(14)2)11-15-21-16(22-25-15)12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: XTNJMACPCCDZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29466
• LogD (pH = 7.4): 1.9859625
• Log P: 3.5623178
• 摩尔折射率: 101.1589 cm^3
• 极化性: 33.79931 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.8
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5