1-[9-hydroxy-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one

• ChemBase编号: 781928
• 分子式: C24H21NO4S2
• 平均质量: 451.55784
• 单一同位素质量: 451.09120016
• SMILES: S1c2c(Sc3c1cccc3)cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Sc1ccccc1S2
• InChI: InChI=1S/C24H21NO4S2/c1-28-14-22(27)25-9-10-29-23-16(13-25)11-15(12-18(23)26)17-5-4-8-21-24(17)31-20-7-3-2-6-19(20)30-21/h2-8,11-12,26H,9-10,13-14H2,1H3
• InChIKey: GZXTZOVFVBYCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(thianthren-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 4-(methoxyacetyl)-7-(1-thianthrenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.608107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.386099
• LogD (pH = 7.4): 4.3834696
• Log P: 4.3861322
• 摩尔折射率: 126.2468 cm^3
• 极化性: 49.717556 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 5.07
• LOG S: -5.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2