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

• ChemBase编号: 627146
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(ccc2c1cccc2)Cc1oc(C(=O)N(Cc2nc(no2)C)C)cc1
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1ccc(o1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H18N4O3/c1-13-20-18(26-21-13)12-22(2)19(24)17-8-7-15(25-17)11-23-10-9-14-5-3-4-6-16(14)23/h3-10H,11-12H2,1-2H3
• InChIKey: VYTPUWBQHYSWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-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): 2.4585598
• LogD (pH = 7.4): 2.4585598
• Log P: 2.4585598
• 摩尔折射率: 96.9741 cm^3
• 极化性: 36.74281 Å^3
• 极化表面积: 77.3 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 5