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

• ChemBase编号: 430047
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O4S/c1-14-2-3-18(27-14)15-10-16-12-21(4-9-26-20(16)17(23)11-15)13-19(24)22-5-7-25-8-6-22/h2-3,10-11,23H,4-9,12-13H2,1H3
• InChIKey: QVYIAZLELXBFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5226345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7027498
• LogD (pH = 7.4): 2.2350388
• Log P: 2.2520077
• 摩尔折射率: 104.9329 cm^3
• 极化性: 41.51332 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.16
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3