9-methoxy-4-phenylmethanesulfonyl-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 524010
• 分子式: C26H24N2O4S
• 平均质量: 460.54476
• 单一同位素质量: 460.14567826
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)Cc1ccccc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H24N2O4S/c1-31-25-15-21(22-13-20-9-5-6-10-24(20)27-16-22)14-23-17-28(11-12-32-26(23)25)33(29,30)18-19-7-3-2-4-8-19/h2-10,13-16H,11-12,17-18H2,1H3
• InChIKey: WRWNUIJHSRXQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-phenylmethanesulfonyl-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-phenylmethanesulfonyl-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(benzylsulfonyl)-9-methoxy-7-(3-quinolinyl)-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): 3.8169572
• LogD (pH = 7.4): 3.8310673
• Log P: 3.8312507
• 摩尔折射率: 127.2242 cm^3
• 极化性: 52.644188 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.17
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 3