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

• ChemBase编号: 396371
• 分子式: C23H23ClN2O5
• 平均质量: 442.89212
• 单一同位素质量: 442.12954953
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O5/c1-14-18(25-23(31-14)16-9-20-21(10-17(16)24)30-13-29-20)12-26-7-4-8-28-22-15(11-26)5-3-6-19(22)27-2/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
• InChIKey: KYHVRXNVRDEICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1881945
• LogD (pH = 7.4): 3.544703
• Log P: 3.687181
• 摩尔折射率: 126.0463 cm^3
• 极化性: 45.512535 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.71
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3