methyl 4-(5-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 839899
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1c(noc1CN(Cc1cc(n2nccc2)ccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H21N5O3/c1-26(14-16-5-3-6-19(13-16)27-12-4-11-23-27)15-20-24-21(25-30-20)17-7-9-18(10-8-17)22(28)29-2/h3-13H,14-15H2,1-2H3
• InChIKey: MUMSSSWDNOQFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-[5-({methyl[3-(1H-pyrazol-1-yl)benzyl]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): 2.3212948
• LogD (pH = 7.4): 3.8113825
• Log P: 4.022956
• 摩尔折射率: 124.9545 cm^3
• 极化性: 43.85218 Å^3
• 极化表面积: 86.28 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: 3.22
• LOG S: -3.95
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7