3-(furan-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 388451
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(c1occc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccco1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C19H21N3O2/c1-21-11-10-20-18(21)14-22(2)19(23)13-16(17-9-6-12-24-17)15-7-4-3-5-8-15/h3-12,16H,13-14H2,1-2H3
• InChIKey: YJEMFBPRLAMMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4530672
• LogD (pH = 7.4): 1.9842526
• Log P: 2.0019338
• 摩尔折射率: 92.4848 cm^3
• 极化性: 35.365017 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6