1-[4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

• ChemBase编号: 353725
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C25H26N2O3/c1-18-6-5-9-22(26-18)25(29)27-14-15-30-24-13-11-20(16-21(24)17-27)23(28)12-10-19-7-3-2-4-8-19/h2-9,11,13,16,23,28H,10,12,14-15,17H2,1H3
• InChIKey: CUGQUMOQBBAPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[4-(6-methylpyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• 别名: 1-{4-[(6-methyl-2-pyridinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.455724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7160983
• LogD (pH = 7.4): 3.7161825
• Log P: 3.7161834
• 摩尔折射率: 116.5539 cm^3
• 极化性: 44.75206 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5