2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-ethyl-N-methylacetamide

• ChemBase编号: 653514
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H23ClN2O3/c1-3-22(2)19(25)13-23-7-8-26-20-16(12-23)9-15(11-18(20)24)14-5-4-6-17(21)10-14/h4-6,9-11,24H,3,7-8,12-13H2,1-2H3
• InChIKey: PDAHNUCQNSWKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-ethyl-N-methylacetamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethyl-N-methylacetamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.642196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2619057
• LogD (pH = 7.4): 2.9814718
• Log P: 3.0083518
• 摩尔折射率: 103.4656 cm^3
• 极化性: 41.146564 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4