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

• ChemBase编号: 576140
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1oc(cc1)C(N1CCCCC1)C)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-15(23-11-4-3-5-12-23)17-8-9-18(26-17)20(25)24(16-6-7-16)14-19-21-10-13-22(19)2/h8-10,13,15-16H,3-7,11-12,14H2,1-2H3
• InChIKey: OTWJJTCVQJMIMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2166207
• LogD (pH = 7.4): 1.0810913
• Log P: 1.8282341
• 摩尔折射率: 101.304 cm^3
• 极化性: 38.52894 Å^3
• 极化表面积: 54.51 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: 1.51
• LOG S: -3.08
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6