N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 344451
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(onc(c1)C)CN(C(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)CCN1CCCCCC1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-12-10-13(21-16-12)11-17(2)14(19)7-9-18-8-5-3-4-6-15(18)20/h10H,3-9,11H2,1-2H3
• InChIKey: RJZCZDFDPISTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(2-oxo-1-azepanyl)propanamide

理论计算性质

JChem

• 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): 0.028994959
• LogD (pH = 7.4): 0.028999412
• Log P: 0.02899947
• 摩尔折射率: 79.2798 cm^3
• 极化性: 30.065918 Å^3

Provided by Chembridge

• 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
• Log P: 0.59
• LOG S: -0.93