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

• ChemBase编号: 661401
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C24H35N3O5/c1-18(26-9-12-31-13-10-26)23(28)27-11-14-32-22-4-3-19(15-21(22)17-27)16-25-7-5-20(6-8-25)24(29)30-2/h3-4,15,18,20H,5-14,16-17H2,1-2H3
• InChIKey: GUWAKQHUVYTARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[2-(morpholin-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[2-(morpholin-4-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[2-(4-morpholinyl)propanoyl]-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): -1.4683176
• LogD (pH = 7.4): 0.6530359
• Log P: 1.2145045
• 摩尔折射率: 122.0572 cm^3
• 极化性: 47.695564 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -0.36
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5