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

• ChemBase编号: 725439
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N(C(=O)c1cc(c2occc2)ccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H19N3O2/c1-21-10-9-20-18(21)13-22(16-7-8-16)19(23)15-5-2-4-14(12-15)17-6-3-11-24-17/h2-6,9-12,16H,7-8,13H2,1H3
• InChIKey: HFDGETGHXOTVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7986857
• LogD (pH = 7.4): 2.3294704
• Log P: 2.3471203
• 摩尔折射率: 91.4592 cm^3
• 极化性: 35.78067 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: 1.66
• LOG S: -2.96
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5