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

• ChemBase编号: 564394
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1ccccc1C
• InChI: InChI=1S/C20H21N3O2/c1-14-4-2-3-5-18(14)15-8-16-11-23(12-17-10-21-13-22-17)6-7-25-20(16)19(24)9-15/h2-5,8-10,13,24H,6-7,11-12H2,1H3,(H,21,22)
• InChIKey: OYSWKOWYSGXICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3164413
• LogD (pH = 7.4): 3.0852447
• Log P: 3.1300027
• 摩尔折射率: 98.2984 cm^3
• 极化性: 38.908257 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: 1.93
• LOG S: -2.29
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3