N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 423371
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CN(C1c2c(CCC1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-24(17-8-4-6-14-5-2-3-7-16(14)17)12-20-22-21(23-27-20)15-9-10-18-19(11-15)26-13-25-18/h2-3,5,7,9-11,17H,4,6,8,12-13H2,1H3
• InChIKey: OXAKVGPSSLGGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.483682
• LogD (pH = 7.4): 4.1691794
• Log P: 4.5933585
• 摩尔折射率: 112.5162 cm^3
• 极化性: 39.53474 Å^3
• 极化表面积: 60.62 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: 3.82
• LOG S: -2.76
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4