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

• ChemBase编号: 773713
• 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(C(C(=O)N(CC)C)C)C1
• Canonical SMILES: CCN(C(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-4-23(3)21(26)14(2)24-8-9-27-20-17(13-24)10-16(12-19(20)25)15-6-5-7-18(22)11-15/h5-7,10-12,14,25H,4,8-9,13H2,1-3H3
• InChIKey: BROOOAOOICEJPU-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-methylpropanamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethyl-N-methylpropanamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-ethyl-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.642338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.609942
• LogD (pH = 7.4): 3.5314367
• Log P: 3.577116
• 摩尔折射率: 107.9595 cm^3
• 极化性: 42.988937 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: 3.22
• LOG S: -4.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4