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

• ChemBase编号: 655880
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c1(nc(c(o1)C)CN(C(c1nocc1)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H18ClN3O4/c1-10(14-4-5-25-21-14)22(3)8-15-11(2)26-18(20-15)12-6-16-17(7-13(12)19)24-9-23-16/h4-7,10H,8-9H2,1-3H3
• InChIKey: QQHACMWCFMOGCS-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)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.611161
• LogD (pH = 7.4): 3.1164975
• Log P: 3.1288702
• 摩尔折射率: 105.6372 cm^3
• 极化性: 37.22408 Å^3
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.83
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5