N-[2-(azepan-1-yl)ethyl]-N-ethyl-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 638490
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(onc2C)nc(cc1C(=O)N(CCN1CCCCCC1)CC)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1c(C)no2)CCN1CCCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-4-23(12-11-22-9-7-5-6-8-10-22)19(24)16-13-14(2)20-18-17(16)15(3)21-25-18/h13H,4-12H2,1-3H3
• InChIKey: LSMFAZOCTCTGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4121326
• LogD (pH = 7.4): 0.22349615
• Log P: 1.7375787
• 摩尔折射率: 99.1889 cm^3
• 极化性: 37.85355 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5