[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 759753
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1c(cc2c(c1)OCO2)OC)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)14-6-13(18-23-14)9-19(3)8-12-5-16-17(22-10-21-16)7-15(12)20-4/h5-7,11H,8-10H2,1-4H3
• InChIKey: RBBVPHJIVFZULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.124042
• LogD (pH = 7.4): 2.6255398
• Log P: 2.6377518
• 摩尔折射率: 86.5085 cm^3
• 极化性: 33.396114 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6