(2R,6R)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 679169
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C22H26N2O4/c1-5-7-17-9-6-8-14(2)24(17)12-18-15(3)28-22(23-18)16-10-19(25-4)21-20(11-16)26-13-27-21/h5-6,8,10-11,14,17H,1,7,9,12-13H2,2-4H3/t14-,17-/m1/s1
• InChIKey: MXOBUWXVQOSKFE-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0640949
• LogD (pH = 7.4): 2.8365886
• Log P: 3.7685046
• 摩尔折射率: 118.3806 cm^3
• 极化性: 42.05773 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.03
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5