1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 745141
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-16-19(21-17(2)25-16)20(24)23-13-7-12-22(14-15-23)11-6-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: GKAUBMFNZHQCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32326296
• LogD (pH = 7.4): 1.4505905
• Log P: 2.2863884
• 摩尔折射率: 99.7417 cm^3
• 极化性: 37.726643 Å^3
• 极化表面积: 49.58 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: 1.28
• LOG S: -2.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5