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

• ChemBase编号: 562886
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc(c(o1)C)CN(C1c2c(CCC1)cccc2)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-16-21(15-26(2)22-11-7-9-17-8-5-6-10-19(17)22)25-24(29-16)20-13-12-18(27-3)14-23(20)28-4/h5-6,8,10,12-14,22H,7,9,11,15H2,1-4H3
• InChIKey: SECQMWCGPZWRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1252818
• LogD (pH = 7.4): 3.8854058
• Log P: 4.560261
• 摩尔折射率: 124.76 cm^3
• 极化性: 44.752327 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4