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

• ChemBase编号: 455909
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(nc(c(o1)C)CN(CCn1nccc1)CC)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)CCn1cccn1
• InChI: InChI=1S/C19H21ClN4O3/c1-3-23(7-8-24-6-4-5-21-24)11-16-13(2)27-19(22-16)14-9-17-18(10-15(14)20)26-12-25-17/h4-6,9-10H,3,7-8,11-12H2,1-2H3
• InChIKey: MAUNBRZHYNWVSS-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}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0484695
• LogD (pH = 7.4): 2.6577692
• Log P: 2.9760044
• 摩尔折射率: 123.3519 cm^3
• 极化性: 39.780117 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.74
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6