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

• ChemBase编号: 738509
• 分子式: C23H23F3N2O3
• 平均质量: 432.4355296
• 单一同位素质量: 432.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O3/c1-15-19(27-22(31-15)16-6-3-8-18(12-16)23(24,25)26)14-28-10-5-11-30-21-17(13-28)7-4-9-20(21)29-2/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3
• InChIKey: RFOPFVBDBKWCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-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): 2.7815378
• LogD (pH = 7.4): 4.177768
• Log P: 4.3377514
• 摩尔折射率: 121.4483 cm^3
• 极化性: 42.135685 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3