1-(5-ethyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 657309
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-3-17-15(13-19-23-17)18(22)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: APLPMOBMQCEPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(5-ethyl-4-isoxazolyl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5427935
• LogD (pH = 7.4): 2.6676397
• Log P: 2.6694882
• 摩尔折射率: 92.5007 cm^3
• 极化性: 33.738167 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3