{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 430078
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cc(o1)C)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-14-9-17(20-24-14)13-21(2)11-15-5-6-18(23-3)16(10-15)12-22-8-4-7-19-22/h4-10H,11-13H2,1-3H3
• InChIKey: GOKOJVYWPFOSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-[(5-methylisoxazol-3-yl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 2.196101
• Log P: 2.2793562
• 摩尔折射率: 105.262 cm^3
• 极化性: 35.39363 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0313308

Provided by Chembridge

• Log P: 1.65
• LOG S: -1.98
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0