(2S,6S)-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 662970
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(nc(CN2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)c(o1)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1nc(oc1C)c1cccc(c1OC)OC)CC=C)C
• InChI: InChI=1S/C25H32N2O3/c1-7-10-19-14-17(3)15-20(11-8-2)27(19)16-22-18(4)30-25(26-22)21-12-9-13-23(28-5)24(21)29-6/h7-9,12-14,19-20H,1-2,10-11,15-16H2,3-6H3/t19-,20-/m0/s1
• InChIKey: KRJYHUCTJLADAW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8119751
• LogD (pH = 7.4): 3.4901676
• Log P: 4.8940644
• 摩尔折射率: 132.528 cm^3
• 极化性: 47.42095 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.69
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7