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

• ChemBase编号: 386459
• 分子式: C28H30ClNO6S
• 平均质量: 544.0589
• 单一同位素质量: 543.14823637
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C)Cl
• InChI: InChI=1S/C28H30ClNO6S/c1-19-5-3-4-6-24(19)21-13-22-16-30(37(31,32)27-15-23(29)7-8-25(27)33-2)10-12-35-28(22)26(14-21)36-18-20-9-11-34-17-20/h3-8,13-15,20H,9-12,16-18H2,1-2H3
• InChIKey: YQEWBGOJSXWHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-chloro-2-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): 4.8900294
• LogD (pH = 7.4): 4.8900294
• Log P: 4.8900294
• 摩尔折射率: 143.6184 cm^3
• 极化性: 57.603767 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: 5.53
• LOG S: -6.01
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5