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

• ChemBase编号: 778530
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CN(Cc1cc(no1)C(C)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12(2)16-9-15(26-21-16)10-23(3)11-17-20-18(22-27-17)13-5-7-14(8-6-13)19(24)25-4/h5-9,12H,10-11H2,1-4H3
• InChIKey: RVSWZEMGWJGCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-[5-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-(5-{[[(3-isopropyl-5-isoxazolyl)methyl](methyl)amino]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): 3.1495373
• LogD (pH = 7.4): 3.7376266
• Log P: 3.753847
• 摩尔折射率: 111.7052 cm^3
• 极化性: 38.235035 Å^3
• 极化表面积: 94.49 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: 8
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.27
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 8