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

• ChemBase编号: 647872
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O3/c1-11(2)15-18-14(19-24-15)9-20(3)16(22)13-5-4-12(23-13)8-21-7-6-17-10-21/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: BTHCSSXWOLIYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6981887
• LogD (pH = 7.4): 1.2710441
• Log P: 1.339203
• 摩尔折射率: 88.0438 cm^3
• 极化性: 32.13638 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: 0.22
• LOG S: -3.1
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6