7-(3-chlorophenyl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 755731
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C19H18ClN3O2/c20-16-3-1-2-13(7-16)14-6-15-10-23(11-17-9-21-12-22-17)4-5-25-19(15)18(24)8-14/h1-3,6-9,12,24H,4-5,10-11H2,(H,21,22)
• InChIKey: HZYIBOKKZNZUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.418851
• LogD (pH = 7.4): 3.1770995
• Log P: 3.220626
• 摩尔折射率: 98.062 cm^3
• 极化性: 38.979538 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: 2.03
• LOG S: -2.52
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3