7-chloro-4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 658191
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C22H23ClN2O4/c1-14-19(13-25-8-9-28-20-7-4-16(23)10-15(20)12-25)24-22(29-14)18-6-5-17(26-2)11-21(18)27-3/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: WHPIOEMXTYRETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(2,4-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3494775
• LogD (pH = 7.4): 3.8347669
• Log P: 3.8463166
• 摩尔折射率: 121.8772 cm^3
• 极化性: 43.67945 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: 4.1
• LOG S: -3.67
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3