methyl 4-(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 360982
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CN1CC(N(CC1)C(C)C)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H28N4O3/c1-5-17-12-23(10-11-24(17)14(2)3)13-18-21-19(22-27-18)15-6-8-16(9-7-15)20(25)26-4/h6-9,14,17H,5,10-13H2,1-4H3
• InChIKey: JTHZDVKYDMOQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-{5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.778198
• LogD (pH = 7.4): 2.5384257
• Log P: 3.794136
• 摩尔折射率: 116.1405 cm^3
• 极化性: 40.875057 Å^3
• 极化表面积: 71.7 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: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.53
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7