{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 613933
• 分子式: C23H21ClN4O3
• 平均质量: 436.89084
• 单一同位素质量: 436.13021823
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H21ClN4O3/c1-15-20(26-23(31-15)18-10-21-22(11-19(18)24)30-14-29-21)13-27(2)12-16-4-6-17(7-5-16)28-9-3-8-25-28/h3-11H,12-14H2,1-2H3
• InChIKey: XGSVZOYTOLXREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3249114
• LogD (pH = 7.4): 3.9091334
• Log P: 4.1999073
• 摩尔折射率: 128.5852 cm^3
• 极化性: 46.410023 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.11
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6