6-(benzyloxy)-4-[2-(4-methoxyphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 314055
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(cc2)OC)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C27H29N3O5/c1-33-23-9-11-24(12-10-23)35-20-27(32)30-17-25(34-19-21-6-3-2-4-7-21)16-29(26(31)18-30)15-22-8-5-13-28-14-22/h2-14,25H,15-20H2,1H3
• InChIKey: KXLKEHBJXLJKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[2-(4-methoxyphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[2-(4-methoxyphenoxy)acetyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(4-methoxyphenoxy)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.477064
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8949571
• LogD (pH = 7.4): 1.9662198
• Log P: 1.9672294
• 摩尔折射率: 130.1978 cm^3
• 极化性: 50.766743 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -1.85
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8