1-[4-(2-methoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase编号: 409931
• 分子式: C30H28N2O4
• 平均质量: 480.55432
• 单一同位素质量: 480.20490739
• SMILES: C(=O)(N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H28N2O4/c1-35-29-25(13-8-16-31-29)30(34)32-17-18-36-26-15-14-23(19-24(26)20-32)28(33)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-16,19,27-28,33H,17-18,20H2,1H3
• InChIKey: SADTUWNWBUDXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC传统名: 1-[4-(2-methoxypyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• 别名: 1-{4-[(2-methoxy-3-pyridinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.012886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6898937
• LogD (pH = 7.4): 4.6899567
• Log P: 4.6899576
• 摩尔折射率: 139.0767 cm^3
• 极化性: 53.254475 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.37
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5