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

• ChemBase编号: 730296
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-13(2)23-21(26)14(3)24-7-8-27-20-17(12-24)9-16(11-19(20)25)15-5-4-6-18(22)10-15/h4-6,9-11,13-14,25H,7-8,12H2,1-3H3,(H,23,26)
• InChIKey: XGMYFSDXEOLGET-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-(propan-2-yl)propanamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropylpropanamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 9.642224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9362
• LogD (pH = 7.4): 3.736724
• Log P: 3.770015
• 摩尔折射率: 107.4816 cm^3
• 极化性: 42.988937 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.78
• LOG S: -5.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4