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

• ChemBase编号: 343271
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C20H27N3O4/c1-12-10-21-18(24)8-9-23(12)11-16-14(3)27-20(22-16)15-6-7-17(25-4)13(2)19(15)26-5/h6-7,12H,8-11H2,1-5H3,(H,21,24)
• InChIKey: MLNODAONLQRKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1708931
• LogD (pH = 7.4): 1.4292862
• Log P: 1.7371958
• 摩尔折射率: 112.9595 cm^3
• 极化性: 40.054874 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: 1.43
• LOG S: -3.14
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5