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

• ChemBase编号: 649803
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO3S/c1-15-7-8-20(27-15)17-12-18-14-23(9-10-26-22(18)19(24)13-17)21(25)11-16-5-3-2-4-6-16/h2-8,12-13,24H,9-11,14H2,1H3
• InChIKey: FPEOPVRZULFMHO-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-phenylethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.413308
• LogD (pH = 7.4): 4.410099
• Log P: 4.4133496
• 摩尔折射率: 107.1513 cm^3
• 极化性: 42.24749 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3