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

• ChemBase编号: 481472
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C23H27N3O3/c1-26(19-10-6-8-17-7-4-5-9-18(17)19)15-23-24-22(25-29-23)14-16-11-12-20(27-2)21(13-16)28-3/h4-5,7,9,11-13,19H,6,8,10,14-15H2,1-3H3
• InChIKey: VZKCFRYVPJSDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[3-(3,4-dimethoxybenzyl)-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): 2.8605583
• LogD (pH = 7.4): 4.297191
• Log P: 4.476869
• 摩尔折射率: 113.6109 cm^3
• 极化性: 43.1829 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.33
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5