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

• ChemBase编号: 392569
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC(=O)N(C)C
• InChI: InChI=1S/C19H21ClN2O3/c1-21(2)18(24)12-22-6-7-25-19-15(11-22)8-14(10-17(19)23)13-4-3-5-16(20)9-13/h3-5,8-10,23H,6-7,11-12H2,1-2H3
• InChIKey: OMAXQICOYCLDOX-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,N-dimethylacetamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylacetamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.642171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9489977
• LogD (pH = 7.4): 2.6274576
• Log P: 2.6515439
• 摩尔折射率: 98.717 cm^3
• 极化性: 39.30458 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3