7-(3-chlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 453943
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H20ClN3O2/c1-13-18(23-12-22-13)11-24-5-6-26-20-16(10-24)7-15(9-19(20)25)14-3-2-4-17(21)8-14/h2-4,7-9,12,25H,5-6,10-11H2,1H3,(H,22,23)
• InChIKey: YHOIYPVKAAXHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9423896
• LogD (pH = 7.4): 3.098427
• Log P: 3.1905255
• 摩尔折射率: 103.0532 cm^3
• 极化性: 40.745857 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 2.49
• LOG S: -3.02
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3