2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 384939
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2cc(C(c3ncccc3)O)ccc2OCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCOc2c(C1)cc(cc2)C(c1ccccn1)O
• InChI: InChI=1S/C25H26N2O5/c1-30-22-8-6-17(13-23(22)31-2)14-24(28)27-11-12-32-21-9-7-18(15-19(21)16-27)25(29)20-5-3-4-10-26-20/h3-10,13,15,25,29H,11-12,14,16H2,1-2H3
• InChIKey: BPUBRUKNQMJING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: {4-[(3,4-dimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.058419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.342721
• LogD (pH = 7.4): 2.3639383
• Log P: 2.364217
• 摩尔折射率: 119.5091 cm^3
• 极化性: 46.466114 Å^3
• 极化表面积: 81.12 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.24
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4