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

• ChemBase编号: 701191
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: c1(nc(on1)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C23H27N3O6/c1-27-17-8-5-7-15-13-26(11-6-12-31-20(15)17)14-19-24-23(25-32-19)16-9-10-18(28-2)22(30-4)21(16)29-3/h5,7-10H,6,11-14H2,1-4H3
• InChIKey: WVSIWRPXXUSFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8265136
• LogD (pH = 7.4): 2.8375983
• Log P: 2.8922927
• 摩尔折射率: 129.7799 cm^3
• 极化性: 46.091568 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.23
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3