methyl 1-({4-[4-(morpholin-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 377190
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C28H35N3O5/c1-34-28(33)23-8-10-29(11-9-23)19-21-2-7-26-24(18-21)20-31(14-17-36-26)27(32)22-3-5-25(6-4-22)30-12-15-35-16-13-30/h2-7,18,23H,8-17,19-20H2,1H3
• InChIKey: QKMMVAIRKYPRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(morpholin-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(morpholin-4-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[4-(4-morpholinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43011653
• LogD (pH = 7.4): 2.1630883
• Log P: 2.71646
• 摩尔折射率: 139.2334 cm^3
• 极化性: 52.99261 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.79
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5