{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 333574
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(oc(c1CN(Cc1cnccc1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-16(11-23(2)10-14-5-4-6-21-9-14)22-20(27-13)15-7-17(24-3)19-18(8-15)25-12-26-19/h4-9H,10-12H2,1-3H3
• InChIKey: SDEOKKOLVOBXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80602396
• LogD (pH = 7.4): 2.0353172
• Log P: 2.1347003
• 摩尔折射率: 109.725 cm^3
• 极化性: 39.076813 Å^3
• 极化表面积: 69.85 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: 2.79
• LOG S: -1.95
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6