4-[3-(furan-2-yl)-3-phenylpropanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 436271
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-21(2)16-30-17-24(35-20-22-8-6-12-29-15-22)18-31(19-28(30)33)27(32)14-25(26-11-7-13-34-26)23-9-4-3-5-10-23/h3-13,15,21,24-25H,14,16-20H2,1-2H3
• InChIKey: DUMIKXQJLYRNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-3-phenylpropanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[3-(furan-2-yl)-3-phenylpropanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[3-(2-furyl)-3-phenylpropanoyl]-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44615
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7497041
• LogD (pH = 7.4): 2.8090262
• Log P: 2.8098516
• 摩尔折射率: 133.3385 cm^3
• 极化性: 51.796368 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.48
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8