N-(2-methyl-4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 557035
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nonc1C)CN(C(=O)c1cc(c(NC(=O)c2occc2)cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)Cc1nonc1C
• InChI: InChI=1S/C18H18N4O4/c1-11-9-13(18(24)22(3)10-15-12(2)20-26-21-15)6-7-14(11)19-17(23)16-5-4-8-25-16/h4-9H,10H2,1-3H3,(H,19,23)
• InChIKey: RYUJVPNFBQPNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: N-[2-methyl-4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}carbonyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.328175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4629508
• LogD (pH = 7.4): 1.4629029
• Log P: 1.4629515
• 摩尔折射率: 96.9479 cm^3
• 极化性: 34.650608 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5