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

• ChemBase编号: 553753
• 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)CCn1cncc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCn1cncc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-3-1-2-15(11-18)16-10-17-13-23(6-7-24-5-4-22-14-24)8-9-26-20(17)19(25)12-16/h1-5,10-12,14,25H,6-9,13H2
• InChIKey: KZPKICRDGMASQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5944601
• LogD (pH = 7.4): 3.1576962
• Log P: 3.440078
• 摩尔折射率: 102.9573 cm^3
• 极化性: 40.743874 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.53
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4