3-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]piperidin-2-one

• ChemBase编号: 594987
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)C1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H22N2O4S/c1-12-4-5-17(27-12)13-9-14-11-22(7-8-26-18(14)16(23)10-13)20(25)15-3-2-6-21-19(15)24/h4-5,9-10,15,23H,2-3,6-8,11H2,1H3,(H,21,24)
• InChIKey: RDGMTGHIMJAXKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4019525
• LogD (pH = 7.4): 2.3987424
• Log P: 2.4019935
• 摩尔折射率: 102.9363 cm^3
• 极化性: 40.512505 Å^3
• 极化表面积: 78.87 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: 0.9
• LOG S: -2.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2