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

• ChemBase编号: 623107
• 分子式: C20H19NO4S
• 平均质量: 369.43416
• 单一同位素质量: 369.10347909
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)COC)csc2c1cccc2
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H19NO4S/c1-24-11-19(23)21-6-7-25-20-14(10-21)8-13(9-17(20)22)16-12-26-18-5-3-2-4-15(16)18/h2-5,8-9,12,22H,6-7,10-11H2,1H3
• InChIKey: ZTQRBDALKHGYEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8578696
• LogD (pH = 7.4): 2.8551788
• Log P: 2.857904
• 摩尔折射率: 100.2767 cm^3
• 极化性: 40.93642 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: 3.98
• LOG S: -5.29
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3