ethyl 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 820911
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(N2CCN(c3c(C)cccc3)CCC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O3/c1-3-23-17(22)15-13-24-18(19-15)21-10-6-9-20(11-12-21)16-8-5-4-7-14(16)2/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: JBHWCDWYRRSRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7150068
• LogD (pH = 7.4): 3.764518
• Log P: 3.5651872
• 摩尔折射率: 93.5264 cm^3
• 极化性: 34.71451 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5