1-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 655604
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)C(=O)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C25H30N2O6/c1-17(2)27-14-22(33-16-18-10-20(31-3)12-21(11-18)32-4)13-26(15-23(27)28)25(30)24(29)19-8-6-5-7-9-19/h5-12,17,22H,13-16H2,1-4H3
• InChIKey: OINOWNCHCMFVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{6-[(3,5-dimethoxyphenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[oxo(phenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.403284
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.27307
• LogD (pH = 7.4): 2.27307
• Log P: 2.27307
• 摩尔折射率: 123.0226 cm^3
• 极化性: 47.664795 Å^3
• 极化表面积: 85.38 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: 4.24
• LOG S: -2.44
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5