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

• ChemBase编号: 831457
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C19H25N3O3/c1-12-10-17(24-4)13(2)9-15(12)19-21-16(14(3)25-19)11-22-7-5-18(23)20-6-8-22/h9-10H,5-8,11H2,1-4H3,(H,20,23)
• InChIKey: YOZSRLFOWSEEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26592955
• LogD (pH = 7.4): 1.7695614
• Log P: 1.9917135
• 摩尔折射率: 107.1187 cm^3
• 极化性: 37.44577 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: 1.79
• LOG S: -3.23
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4