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

• ChemBase编号: 741201
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cncn1C1CC1
• InChI: InChI=1S/C22H22ClN3O2/c23-18-3-1-2-15(9-18)16-8-17-12-25(6-7-28-22(17)21(27)10-16)13-20-11-24-14-26(20)19-4-5-19/h1-3,8-11,14,19,27H,4-7,12-13H2
• InChIKey: PDPHDJOSVDELJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.642657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7815998
• LogD (pH = 7.4): 3.6715407
• Log P: 3.748396
• 摩尔折射率: 110.5696 cm^3
• 极化性: 43.69528 Å^3

Provided by Chembridge

• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.08