10-methoxy-5-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 571163
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C24H28N2O4/c1-16-13-18(9-10-21(16)27-3)24-25-20(17(2)30-24)15-26-11-6-12-29-23-19(14-26)7-5-8-22(23)28-4/h5,7-10,13H,6,11-12,14-15H2,1-4H3
• InChIKey: ZMSKJIOFHDDGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2294195
• LogD (pH = 7.4): 3.6458147
• Log P: 3.8156528
• 摩尔折射率: 126.979 cm^3
• 极化性: 45.416496 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.38
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3