3-[2-oxo-2-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 505916
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: C1(=O)N(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(C(=O)c3cnccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C26H30N4O5/c31-24(18-30-10-12-35-26(30)33)29-9-11-34-23-6-5-19(13-22(23)17-29)15-28-8-2-4-21(16-28)25(32)20-3-1-7-27-14-20/h1,3,5-7,13-14,21H,2,4,8-12,15-18H2
• InChIKey: MMKRTDQJXXYUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-oxo-2-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[7-{[3-(3-pyridinylcarbonyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.946627
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1536572
• LogD (pH = 7.4): 0.57012206
• Log P: 1.0854812
• 摩尔折射率: 129.1517 cm^3
• 极化性: 49.8531 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.31
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6