2-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 581815
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(C(=O)c3cnccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C28H32N4O4/c1-19-25(20(2)36-30-19)14-27(33)32-11-12-35-26-8-7-21(13-24(26)18-32)16-31-10-4-6-23(17-31)28(34)22-5-3-9-29-15-22/h3,5,7-9,13,15,23H,4,6,10-12,14,16-18H2,1-2H3
• InChIKey: CCLYEOYKIBGDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: [1-({4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl](3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.948481
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19004792
• LogD (pH = 7.4): 1.5337784
• Log P: 2.049139
• 摩尔折射率: 137.702 cm^3
• 极化性: 52.232014 Å^3
• 极化表面积: 88.77 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: 3.39
• LOG S: -3.11
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6