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

• ChemBase编号: 583439
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C23H25FN2O4/c1-15-19(25-23(30-15)16-8-9-18(24)21(12-16)28-3)14-26-10-5-11-29-22-17(13-26)6-4-7-20(22)27-2/h4,6-9,12H,5,10-11,13-14H2,1-3H3
• InChIKey: XYHKIMQDAAINLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluoro-3-methoxyphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2-(4-fluoro-3-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8998501
• LogD (pH = 7.4): 3.288485
• Log P: 3.4449334
• 摩尔折射率: 122.1542 cm^3
• 极化性: 43.319496 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: 4.01
• LOG S: -3.51
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3