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

• ChemBase编号: 552191
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C29H27N3O3/c1-20-17-31-25(18-30-20)29(34)32-14-15-35-26-13-12-23(16-24(26)19-32)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16-18,27-28,33H,14-15,19H2,1H3
• InChIKey: VPWOIYBEOXILFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5527177
• LogD (pH = 7.4): 3.552719
• Log P: 3.552719
• 摩尔折射率: 134.3626 cm^3
• 极化性: 51.60882 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.01
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5