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

• ChemBase编号: 575211
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1cocc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C20H22N2O4/c1-14-17(21-20(26-14)16-7-10-24-13-16)12-22-8-4-9-25-19-15(11-22)5-3-6-18(19)23-2/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3
• InChIKey: OYXWPECMVBCITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(furan-3-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-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2-(3-furyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.147219
• LogD (pH = 7.4): 2.4705913
• Log P: 2.6001484
• 摩尔折射率: 107.988 cm^3
• 极化性: 38.015144 Å^3
• 极化表面积: 60.87 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.2
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 3