1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 323058
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-19-22-17(2)20(26-19)21(25)24-14-8-13-23(15-16-24)12-7-11-18-9-5-4-6-10-18/h4-6,9-10H,3,7-8,11-16H2,1-2H3
• InChIKey: VDTOBKLOHOXWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-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): -0.09268073
• LogD (pH = 7.4): 1.6784832
• Log P: 2.4528837
• 摩尔折射率: 104.0599 cm^3
• 极化性: 39.566822 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6