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

• ChemBase编号: 317742
• 分子式: C27H35NO6
• 平均质量: 469.5699
• 单一同位素质量: 469.24643785
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCOc3c(C2)cc(cc3)C(C2CCCCC2)O)cc(c1OC)OC
• InChI: InChI=1S/C27H35NO6/c1-31-23-13-18(14-24(32-2)27(23)33-3)15-25(29)28-11-12-34-22-10-9-20(16-21(22)17-28)26(30)19-7-5-4-6-8-19/h9-10,13-14,16,19,26,30H,4-8,11-12,15,17H2,1-3H3
• InChIKey: MLEOTEGZCJNIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5803673
• LogD (pH = 7.4): 3.5803673
• Log P: 3.5803673
• 摩尔折射率: 129.7087 cm^3
• 极化性: 50.620434 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.11
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4