(2-methoxyethyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amine

• ChemBase编号: 842127
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(nc(on1)CN(C(C)C)CCOC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)24(13-14-25-4)15-19-22-20(23-26-19)21(11-5-6-12-21)18-9-7-17(3)8-10-18/h7-10,16H,5-6,11-15H2,1-4H3
• InChIKey: GISXODMCMOHVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-(2-methoxyethyl)-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4400156
• LogD (pH = 7.4): 4.73014
• Log P: 4.8477597
• 摩尔折射率: 116.1119 cm^3
• 极化性: 40.29521 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.07
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6