N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 319344
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(nocc1)C(N(C(=O)CCN1C(=O)CCCCC1)C)C
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C15H23N3O3/c1-12(13-8-11-21-16-13)17(2)14(19)7-10-18-9-5-3-4-6-15(18)20/h8,11-12H,3-7,9-10H2,1-2H3
• InChIKey: FUMWTOBTQXMXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.6278643
• Log P: 0.6278643
• 摩尔折射率: 78.7825 cm^3
• 极化性: 30.142433 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62786406

Provided by Chembridge

• Log P: 0.06
• LOG S: -2.7
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0