1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 795212
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C22H25N3O3/c1-14-12-23-21(26)10-11-25(14)13-19-15(2)28-22(24-19)18-8-9-20(27-3)17-7-5-4-6-16(17)18/h4-9,14H,10-13H2,1-3H3,(H,23,26)
• InChIKey: KYYOSKSYFNPOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28407463
• LogD (pH = 7.4): 1.9584912
• Log P: 2.3709226
• 摩尔折射率: 117.9053 cm^3
• 极化性: 43.27947 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.18
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4