3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 471177
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1Cc2c(OCC1)ccc(c2)Cl)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C18H25ClN2O4/c1-24-9-8-21-6-2-5-18(23,17(21)22)13-20-7-10-25-16-4-3-15(19)11-14(16)12-20/h3-4,11,23H,2,5-10,12-13H2,1H3
• InChIKey: VXVOYLGFRQWFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5429261
• LogD (pH = 7.4): 1.0064629
• Log P: 1.264518
• 摩尔折射率: 96.1867 cm^3
• 极化性: 37.598095 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5