methyl 1-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 717910
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-35-28(34)23-9-11-30(12-10-23)17-22-7-8-26-24(15-22)19-31(13-14-36-26)27(33)25-16-29-32(20-25)18-21-5-3-2-4-6-21/h2-8,15-16,20,23H,9-14,17-19H2,1H3
• InChIKey: DJMOLLHEIYYSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(1-benzylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-({4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.692896
• LogD (pH = 7.4): 2.4258778
• Log P: 2.9792497
• 摩尔折射率: 149.2463 cm^3
• 极化性: 52.68743 Å^3
• 极化表面积: 76.9 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: 3.08
• LOG S: -4.79
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6