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

• ChemBase编号: 642448
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-21(2)12-18(24)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: RGMCRFIDSSZGMZ-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-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethylamino)ethanone
• 别名: 7-(3-chlorophenyl)-4-(N,N-dimethylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.643755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66178703
• LogD (pH = 7.4): 2.2960505
• Log P: 2.6515439
• 摩尔折射率: 98.717 cm^3
• 极化性: 39.30452 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: 2.53
• LOG S: -3.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3