6-[(3,5-dimethoxyphenyl)methoxy]-4-(3-phenyl-1,2-oxazole-5-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 559217
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(cc(c2)OC)OC)C(C)C)cc(no1)c1ccccc1
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)c2onc(c2)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C27H31N3O6/c1-18(2)30-15-23(35-17-19-10-21(33-3)12-22(11-19)34-4)14-29(16-26(30)31)27(32)25-13-24(28-36-25)20-8-6-5-7-9-20/h5-13,18,23H,14-17H2,1-4H3
• InChIKey: DUCRXBSLTNLYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-4-(3-phenyl-1,2-oxazole-5-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[(3-phenyl-5-isoxazolyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.40485
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7310333
• LogD (pH = 7.4): 2.7310336
• Log P: 2.7310336
• 摩尔折射率: 134.1648 cm^3
• 极化性: 52.487972 Å^3
• 极化表面积: 94.34 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: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.79
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5