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

• ChemBase编号: 416334
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(C1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C24H28N2O3/c1-16-20(15-26(2)21-13-7-10-17-9-5-6-11-18(17)21)25-24(29-16)19-12-8-14-22(27-3)23(19)28-4/h5-6,8-9,11-12,14,21H,7,10,13,15H2,1-4H3
• InChIKey: OFVXYTLFGPPTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[2-(2,3-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): 2.1308365
• LogD (pH = 7.4): 3.8901982
• Log P: 4.560261
• 摩尔折射率: 124.76 cm^3
• 极化性: 44.75694 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: 3.88
• LOG S: -3.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4