1-(2-methyl-1,4-oxazepan-4-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 824304
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(C(=O)N1CC(OCCC1)C)c1n(ccc1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C13H18N2O3/c1-10-9-15(7-4-8-18-10)13(17)12(16)11-5-3-6-14(11)2/h3,5-6,10H,4,7-9H2,1-2H3
• InChIKey: JOEJJSKDKXGEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,4-oxazepan-4-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-(2-methyl-1,4-oxazepan-4-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(2-methyl-1,4-oxazepan-4-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6124926
• LogD (pH = 7.4): 0.6124926
• Log P: 0.6124926
• 摩尔折射率: 67.763 cm^3
• 极化性: 25.786343 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.67
• LOG S: -1.76
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2