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

• ChemBase编号: 353841
• 分子式: C25H29ClN2O4
• 平均质量: 456.96176
• 单一同位素质量: 456.1815851
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN2O4/c1-31-25(30)20-8-10-27(11-9-20)16-19-4-7-23-21(14-19)17-28(12-13-32-23)24(29)15-18-2-5-22(26)6-3-18/h2-7,14,20H,8-13,15-17H2,1H3
• InChIKey: VMXDUPFYIAGSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.124765
• LogD (pH = 7.4): 2.85774
• Log P: 3.4111266
• 摩尔折射率: 124.5865 cm^3
• 极化性: 48.44411 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5