{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(piperidin-3-ylmethyl)amine

• ChemBase编号: 557346
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN(CC1CNCCC1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(CC1CCCNC1)C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-18(13-23(2)12-15-6-5-9-21-11-15)22-20(26-14)17-10-16(24-3)7-8-19(17)25-4/h7-8,10,15,21H,5-6,9,11-13H2,1-4H3
• InChIKey: ZIFGCUTWZXMPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(piperidin-3-ylmethyl)amine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(piperidin-3-ylmethyl)amine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(piperidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5142822
• LogD (pH = 7.4): -0.916248
• Log P: 1.9929106
• 摩尔折射率: 112.8412 cm^3
• 极化性: 40.441654 Å^3
• 极化表面积: 59.76 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: 1
• Log P: 2.96
• LOG S: -3.34
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 7