5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 754523
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)Cn1cncc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-23(12-17-21-18(22-27-17)14-5-3-2-4-6-14)19(25)16-8-7-15(26-16)11-24-10-9-20-13-24/h2-10,13H,11-12H2,1H3
• InChIKey: JSHAVTXVQLMPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3558968
• LogD (pH = 7.4): 1.9287523
• Log P: 1.9969112
• 摩尔折射率: 109.6291 cm^3
• 极化性: 36.89927 Å^3
• 极化表面积: 90.19 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.43
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6