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

• ChemBase编号: 692150
• 分子式: C19H17NO4S
• 平均质量: 355.40758
• 单一同位素质量: 355.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)CO)csc2c1cccc2
• Canonical SMILES: OCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-10-18(23)20-5-6-24-19-13(9-20)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,21-22H,5-6,9-10H2
• InChIKey: UOXVJPZKFWCXGX-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-hydroxyethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxyethanone
• 别名: 7-(1-benzothien-3-yl)-4-glycoloyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.597951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2147431
• LogD (pH = 7.4): 2.212052
• Log P: 2.2147775
• 摩尔折射率: 95.5255 cm^3
• 极化性: 39.01979 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2