N-{4-[(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide

• ChemBase编号: 433248
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CCC1CN(Cc2ccc(cc2)NC(=O)C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C20H23ClN2O2/c1-3-19-13-23(12-16-6-7-17(21)10-20(16)25-19)11-15-4-8-18(9-5-15)22-14(2)24/h4-10,19H,3,11-13H2,1-2H3,(H,22,24)
• InChIKey: KLVGSTBLCSPNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4009843
• LogD (pH = 7.4): 3.8831768
• Log P: 4.090772
• 摩尔折射率: 102.3181 cm^3
• 极化性: 39.18107 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3