N-cyclopropyl-5-(4-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 725102
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(c1oc(cc1)c1ccc(cc1)OC)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H21N3O3/c1-22-12-11-21-19(22)13-23(15-5-6-15)20(24)18-10-9-17(26-18)14-3-7-16(25-2)8-4-14/h3-4,7-12,15H,5-6,13H2,1-2H3
• InChIKey: UBUMIWWHVRLAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(4-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-5-(4-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.56103
• LogD (pH = 7.4): 2.0918012
• Log P: 2.1094503
• 摩尔折射率: 97.7999 cm^3
• 极化性: 38.302486 Å^3
• 极化表面积: 60.5 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: 2.25
• LOG S: -3.68
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6