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

• ChemBase编号: 711265
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H26N2O3S/c1-14-3-4-20(27-14)16-11-17-13-23(9-10-26-21(17)19(25)12-16)18-5-7-22(8-6-18)15(2)24/h3-4,11-12,18,25H,5-10,13H2,1-2H3
• InChIKey: ASFOHIPHZWQDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58814883
• LogD (pH = 7.4): 2.2323542
• Log P: 2.6058156
• 摩尔折射率: 107.8805 cm^3
• 极化性: 42.655926 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2