3-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 730920
• 分子式: C22H20N2O5S
• 平均质量: 424.4696
• 单一同位素质量: 424.10929275
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CN2C(=O)OCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)CN1CCOC1=O
• InChI: InChI=1S/C22H20N2O5S/c25-18-10-14(17-13-30-19-4-2-1-3-16(17)19)9-15-11-23(5-7-28-21(15)18)20(26)12-24-6-8-29-22(24)27/h1-4,9-10,13,25H,5-8,11-12H2
• InChIKey: NKQYIASUPZPFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.597993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5981503
• LogD (pH = 7.4): 2.5954595
• Log P: 2.5981846
• 摩尔折射率: 111.1781 cm^3
• 极化性: 45.099136 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.57
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3