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

• ChemBase编号: 663265
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(noc1CN(C(c1ncncc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H19N5O3/c1-12(15-8-9-19-11-20-15)23(2)10-16-21-17(22-26-16)13-4-6-14(7-5-13)18(24)25-3/h4-9,11-12H,10H2,1-3H3
• InChIKey: WESWYVZJYDMAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[1-(4-pyrimidinyl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

Provided by Chembridge

• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3900144
• LogD (pH = 7.4): 2.6929097
• Log P: 2.698532
• 摩尔折射率: 107.2288 cm^3
• 极化性: 36.845016 Å^3
• 极化表面积: 94.24 Å^2