N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 600899
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)N(C1CC(OCC1)(C)C)CC)C)C
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H31N3O2/c1-7-21(15-10-11-23-18(4,5)12-15)17(22)9-8-16-13(2)19-20(6)14(16)3/h15H,7-12H2,1-6H3
• InChIKey: BRDWMGZLLBGDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.467389
• LogD (pH = 7.4): 1.4698777
• Log P: 1.4699095
• 摩尔折射率: 104.5079 cm^3
• 极化性: 35.691666 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5