{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 426595
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1c(noc1CN(CC1OCCOC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CC1COCCO1
• InChI: InChI=1S/C16H19N3O5/c1-19(7-12-9-20-4-5-21-12)8-15-17-16(18-24-15)11-2-3-13-14(6-11)23-10-22-13/h2-3,6,12H,4-5,7-10H2,1H3
• InChIKey: SGHWDODNQRQMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3300018
• LogD (pH = 7.4): 1.4993091
• Log P: 1.5834945
• 摩尔折射率: 95.51 cm^3
• 极化性: 33.314377 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 0.84
• LOG S: 0.49
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5