1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 455144
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-20-10-17(23)21-5-6-24-18-14(11-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12/h2-4,7-9,20,22H,5-6,10-11H2,1H3
• InChIKey: QBMWDWCHPRRHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(methylamino)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.700963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7048595
• LogD (pH = 7.4): 0.8470919
• Log P: 1.9670554
• 摩尔折射率: 93.4223 cm^3
• 极化性: 37.462986 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3