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

• ChemBase编号: 422095
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(noc2c1CCCC2)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C21H26N4O2/c1-24(15-19-18-6-3-4-7-21(18)27-23-19)13-16-8-9-20(26-2)17(12-16)14-25-11-5-10-22-25/h5,8-12H,3-4,6-7,13-15H2,1-2H3
• InChIKey: MBESVCPYGAJNRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9812865
• LogD (pH = 7.4): 3.1996512
• Log P: 3.2961428
• 摩尔折射率: 117.626 cm^3
• 极化性: 40.10953 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.31
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7