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

• ChemBase编号: 795513
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCNC(=O)CC1)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-12-15(11-21-8-6-17(22)19-7-9-21)20-18(25-12)14-10-13(23-2)4-5-16(14)24-3/h4-5,10H,6-9,11H2,1-3H3,(H,19,22)
• InChIKey: JRMQUGPAVRDQQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8288587
• LogD (pH = 7.4): 0.619932
• Log P: 0.8071995
• 摩尔折射率: 103.4995 cm^3
• 极化性: 36.456043 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5