1-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethan-1-ol

• ChemBase编号: 565315
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: c1(c(nn(c1)C)C)CN1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C29H31N3O2/c1-21-26(18-31(2)30-21)20-32-15-16-34-27-14-13-24(17-25(27)19-32)29(33)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17-18,28-29,33H,15-16,19-20H2,1-2H3
• InChIKey: AISOQTSCWUYDEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1801333
• LogD (pH = 7.4): 4.532674
• Log P: 4.673478
• 摩尔折射率: 147.6227 cm^3
• 极化性: 52.51839 Å^3
• 极化表面积: 50.52 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: 4.34
• LOG S: -4.55
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6