4-[2-(4-acetylphenoxy)acetyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 328515
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(C(=O)C)cc2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H33N3O5/c1-20(31)22-9-11-24(12-10-22)35-19-27(33)29-15-25(34-18-21-6-5-13-28-14-21)16-30(26(32)17-29)23-7-3-2-4-8-23/h5-6,9-14,23,25H,2-4,7-8,15-19H2,1H3
• InChIKey: JTFLWGAMNSNIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-acetylphenoxy)acetyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(4-acetylphenoxy)acetyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(4-acetylphenoxy)acetyl]-1-cyclohexyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.0578
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.697198
• LogD (pH = 7.4): 1.7565202
• Log P: 1.7573456
• 摩尔折射率: 130.539 cm^3
• 极化性: 50.882404 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.58
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8