{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 548845
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H24N4O2/c1-24(13-18-17-5-3-4-6-19(17)26-23-18)12-15-11-21-22-20(15)14-7-9-16(25-2)10-8-14/h7-11H,3-6,12-13H2,1-2H3,(H,21,22)
• InChIKey: SVGWKSUXJIGSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.527581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1021168
• LogD (pH = 7.4): 3.3702352
• Log P: 3.4810693
• 摩尔折射率: 102.5616 cm^3
• 极化性: 39.702854 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.5
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6