N-[2-(dimethylamino)ethyl]-5-methyl-N-(oxolan-2-ylmethyl)-2-phenylfuran-3-carboxamide

• ChemBase编号: 724843
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(oc1c1ccccc1)C)CC1CCCO1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-14-19(20(26-16)17-8-5-4-6-9-17)21(24)23(12-11-22(2)3)15-18-10-7-13-25-18/h4-6,8-9,14,18H,7,10-13,15H2,1-3H3
• InChIKey: XGKHMQZHNFFCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methyl-N-(oxolan-2-ylmethyl)-2-phenylfuran-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methyl-N-(oxolan-2-ylmethyl)-2-phenylfuran-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-methyl-2-phenyl-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): -0.2387437
• LogD (pH = 7.4): 1.5166492
• Log P: 2.6155052
• 摩尔折射率: 103.8804 cm^3
• 极化性: 40.81811 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.9
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7