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

• ChemBase编号: 613414
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-12-17(8-9-20(15)25-3)22-23-19(16(2)27-22)14-24-10-11-26-21-7-5-4-6-18(21)13-24/h4-9,12H,10-11,13-14H2,1-3H3
• InChIKey: TYAOGZASCNDAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(4-methoxy-3-methylphenyl)-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): 2.6903412
• LogD (pH = 7.4): 3.8346279
• Log P: 3.9133644
• 摩尔折射率: 115.6504 cm^3
• 极化性: 41.06075 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: 4.24
• LOG S: -3.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3