4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 585464
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H29N5O3/c35-29(25-19-27(37-31-25)23-6-2-1-3-7-23)34-16-17-36-26-10-9-22(18-24(26)21-34)20-32-12-14-33(15-13-32)28-8-4-5-11-30-28/h1-11,18-19H,12-17,20-21H2
• InChIKey: DVOYZFGRTZMPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-phenyl-3-isoxazolyl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0249507
• LogD (pH = 7.4): 3.7604125
• Log P: 4.040559
• 摩尔折射率: 143.3682 cm^3
• 极化性: 55.01168 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.44
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5