4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 417291
• 分子式: C28H31NO6S
• 平均质量: 509.61384
• 单一同位素质量: 509.18720872
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C28H31NO6S/c1-20-5-3-4-6-26(20)22-15-23-17-29(36(30,31)25-9-7-24(32-2)8-10-25)12-14-34-28(23)27(16-22)35-19-21-11-13-33-18-21/h3-10,15-16,21H,11-14,17-19H2,1-2H3
• InChIKey: VXPDCPKWOXEYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4-methoxyphenyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2859845
• LogD (pH = 7.4): 4.2859845
• Log P: 4.2859845
• 摩尔折射率: 138.8136 cm^3
• 极化性: 55.72997 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.25
• LOG S: -3.84
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5