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

• ChemBase编号: 673055
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-10-14(7-20(2)11-3-4-21-8-11)19-17(24-10)12-5-15-16(6-13(12)18)23-9-22-15/h5-6,11H,3-4,7-9H2,1-2H3
• InChIKey: GCINEMRLOZVCJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57722366
• LogD (pH = 7.4): 2.0736978
• Log P: 2.2908418
• 摩尔折射率: 99.221 cm^3
• 极化性: 35.27933 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.03
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4