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

• ChemBase编号: 385676
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C1CC1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-4-2-3-5-21(16)17-10-18-13-25(8-9-28-23(18)22(27)11-17)14-20-12-24-15-26(20)19-6-7-19/h2-5,10-12,15,19,27H,6-9,13-14H2,1H3
• InChIKey: FHKRMRWXEQAEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.646317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6659863
• LogD (pH = 7.4): 3.5772567
• Log P: 3.6577725
• 摩尔折射率: 110.806 cm^3
• 极化性: 43.62413 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.84
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4