1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 466879
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)Cn2ncnc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)Cn1cncn1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-21(16-5-3-2-4-6-16)17-7-8-19-18(11-17)12-24(9-10-28-19)20(26)13-25-15-22-14-23-25/h7-8,11,14-16,21H,2-6,9-10,12-13H2,1H3
• InChIKey: GGNBODSRYQZDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2778785
• LogD (pH = 7.4): 2.2780805
• Log P: 2.278083
• 摩尔折射率: 117.9248 cm^3
• 极化性: 40.912548 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.83
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4