methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 498208
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(noc1C(C)C)CN(Cc1sc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-12(2)17-18-16(19-22-17)11-20(3)10-13-7-8-15(23-13)14-6-4-5-9-21-14/h7-8,12,14H,4-6,9-11H2,1-3H3
• InChIKey: NQGCYONFXZFLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7363427
• LogD (pH = 7.4): 4.062011
• Log P: 4.06824
• 摩尔折射率: 93.0355 cm^3
• 极化性: 35.36549 Å^3
• 极化表面积: 51.39 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: 2.92
• LOG S: -3.13
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6