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

• ChemBase编号: 710252
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1c(oc(c1CN(CC1OCCC1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN(CC1CCCO1)C)C
• InChI: InChI=1S/C19H24N2O5/c1-12-15(10-21(2)9-14-5-4-6-23-14)20-19(26-12)13-7-16(22-3)18-17(8-13)24-11-25-18/h7-8,14H,4-6,9-11H2,1-3H3
• InChIKey: ODSMGRWEHNKYHS-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)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22652955
• LogD (pH = 7.4): 1.7826084
• Log P: 2.0464888
• 摩尔折射率: 105.524 cm^3
• 极化性: 37.73218 Å^3
• 极化表面积: 66.19 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: 2.47
• LOG S: -2.93
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 6