4-cyclohexyl-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 855309
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCCN(C1)C1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCCC1)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H31NO4/c1-26-21-11-7-10-20(24(21)28-3)17-14-18-16-25(19-8-5-4-6-9-19)12-13-29-23(18)22(15-17)27-2/h7,10-11,14-15,19H,4-6,8-9,12-13,16H2,1-3H3
• InChIKey: BCSNLLJHYUBSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexyl-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclohexyl-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.13

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6056672
• LogD (pH = 7.4): 3.3370552
• Log P: 4.5589285
• 摩尔折射率: 114.6349 cm^3
• 极化性: 46.162796 Å^3
• 极化表面积: 40.16 Å^2