4-[(5-chlorothiophen-2-yl)sulfonyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 827847
• 分子式: C20H19ClN2O5S2
• 平均质量: 466.95826
• 单一同位素质量: 466.0423914
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccc(s1)Cl)c1cccc(n1)OC
• InChI: InChI=1S/C20H19ClN2O5S2/c1-26-16-11-13(15-4-3-5-18(22-15)27-2)10-14-12-23(8-9-28-20(14)16)30(24,25)19-7-6-17(21)29-19/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: BANZMLONGLTOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)sulfonyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-chlorothiophen-2-ylsulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-chloro-2-thienyl)sulfonyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 4.232599
• LogD (pH = 7.4): 4.2328987
• Log P: 4.2329025
• 摩尔折射率: 113.1937 cm^3
• 极化性: 46.425587 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.62
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2