{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 438194
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C18H24ClN3O2/c1-2-3-4-17-20-15(18(19)21-17)11-22-7-8-24-16-6-5-13(12-23)9-14(16)10-22/h5-6,9,23H,2-4,7-8,10-12H2,1H3,(H,20,21)
• InChIKey: BUNJGBOEPCENES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.317987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.118882
• LogD (pH = 7.4): 2.5279574
• Log P: 2.5373647
• 摩尔折射率: 96.0315 cm^3
• 极化性: 37.22058 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.74
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6