4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 617323
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CC(C)C)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H32N2O5/c1-16(2)11-25-12-21(30-15-19-7-6-8-20(10-19)29-5)13-26(14-23(25)27)24(28)22-9-17(3)31-18(22)4/h6-10,16,21H,11-15H2,1-5H3
• InChIKey: PMDSGASDSVCREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-(2,5-dimethyl-3-furoyl)-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5813708
• LogD (pH = 7.4): 2.5813708
• Log P: 2.5813708
• 摩尔折射率: 119.0075 cm^3
• 极化性: 45.280807 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -2.5
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5