4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 580288
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H21FN2O3/c1-14-18(13-24-9-10-26-19-6-4-3-5-16(19)12-24)23-21(27-14)15-7-8-17(22)20(11-15)25-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: BIWBTDIXBKHENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3624144
• LogD (pH = 7.4): 3.471188
• Log P: 3.542645
• 摩尔折射率: 110.8256 cm^3
• 极化性: 38.94997 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.63
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3