N-[1-(furan-2-yl)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 749686
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1occc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-14(12(2)19(5)17-11)8-9-16(20)18(4)13(3)15-7-6-10-21-15/h6-7,10,13H,8-9H2,1-5H3
• InChIKey: XTUKPQATAMUTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6535383
• LogD (pH = 7.4): 1.6560268
• Log P: 1.6560587
• 摩尔折射率: 93.6491 cm^3
• 极化性: 31.13997 Å^3
• 极化表面积: 51.27 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: 0.87
• LOG S: -2.06
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5