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

• ChemBase编号: 408598
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(Cc3ncccc3)CC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C28H35N5O3/c1-21(2)15-25-17-26(30-36-25)28(34)33-13-14-35-27-7-6-22(16-23(27)19-33)18-31-9-11-32(12-10-31)20-24-5-3-4-8-29-24/h3-8,16-17,21H,9-15,18-20H2,1-2H3
• InChIKey: AFRXWBRYIAZQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-isobutyl-3-isoxazolyl)carbonyl]-7-{[4-(2-pyridinylmethyl)-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): 1.2528212
• LogD (pH = 7.4): 2.8965592
• Log P: 3.2473712
• 摩尔折射率: 140.4562 cm^3
• 极化性: 53.568115 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6