3-(4-hydroxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one

• ChemBase编号: 335226
• 分子式: C31H30N2O5
• 平均质量: 510.5803
• 单一同位素质量: 510.21547207
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C31H30N2O5/c1-36-28-19-23(27-9-6-10-29(32-27)37-2)18-24-20-33(15-16-38-30(24)28)31(35)26(22-7-4-3-5-8-22)17-21-11-13-25(34)14-12-21/h3-14,18-19,26,34H,15-17,20H2,1-2H3
• InChIKey: GLKABKRMECRMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one
• 别名: 4-{3-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxo-2-phenylpropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.504763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.558646
• LogD (pH = 7.4): 5.5556097
• Log P: 5.5589924
• 摩尔折射率: 145.1866 cm^3
• 极化性: 57.418762 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.84
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5