1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 841988
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)Cc2ncccc2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1ccccn1
• InChI: InChI=1S/C21H20N2O3S/c1-14-5-6-19(27-14)15-10-16-13-23(8-9-26-21(16)18(24)11-15)20(25)12-17-4-2-3-7-22-17/h2-7,10-11,24H,8-9,12-13H2,1H3
• InChIKey: SRMLSCGTULPGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-2-yl)ethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(pyridin-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5542512
• LogD (pH = 7.4): 3.5779223
• Log P: 3.5815272
• 摩尔折射率: 104.6224 cm^3
• 极化性: 41.34364 Å^3
• 极化表面积: 62.66 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: 2.45
• LOG S: -2.77
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3