1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 637197
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)CN2CC(O)CCC2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H21ClN2O3/c17-13-3-4-15-12(8-13)9-19(6-7-22-15)16(21)11-18-5-1-2-14(20)10-18/h3-4,8,14,20H,1-2,5-7,9-11H2
• InChIKey: GHHJEJUQMLJESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5543268
• LogD (pH = 7.4): 0.8954979
• Log P: 1.0833464
• 摩尔折射率: 85.1034 cm^3
• 极化性: 33.207863 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2