N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 687618
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(occ1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccoc1C)CC1CCCO1)C
• InChI: InChI=1S/C15H24N2O3/c1-12-14(6-10-19-12)15(18)17(8-7-16(2)3)11-13-5-4-9-20-13/h6,10,13H,4-5,7-9,11H2,1-3H3
• InChIKey: NJMYAEUWNSLTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8059702
• LogD (pH = 7.4): -0.050577253
• Log P: 1.0482787
• 摩尔折射率: 78.8667 cm^3
• 极化性: 29.875961 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.98
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6