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

• ChemBase编号: 552069
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: n1c(noc1CNC(COC)C)Cc1sccc1
• Canonical SMILES: COCC(NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C12H17N3O2S/c1-9(8-16-2)13-7-12-14-11(15-17-12)6-10-4-3-5-18-10/h3-5,9,13H,6-8H2,1-2H3
• InChIKey: CKCRLNOZZJAPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (1-methoxypropan-2-yl)({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (2-methoxy-1-methylethyl){[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83769375
• LogD (pH = 7.4): 1.9352676
• Log P: 2.004691
• 摩尔折射率: 70.9476 cm^3
• 极化性: 26.915823 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.92
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7