1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 589566
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C22H23N3O5/c1-14-11-23-20(26)7-8-25(14)22(27)19-12-30-21(24-19)13-29-18-6-4-15-3-5-17(28-2)9-16(15)10-18/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3,(H,23,26)
• InChIKey: MDQUXYTYLHCVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.272611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4475332
• LogD (pH = 7.4): 1.4475328
• Log P: 1.4475334
• 摩尔折射率: 108.5361 cm^3
• 极化性: 42.81869 Å^3
• 极化表面积: 93.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -3.08
• 极化表面积: 93.9 Å^2