4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 464740
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCC2CN(CC2)C)cc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-22-9-8-12(11-22)10-19-17(23)14-4-2-13(3-5-14)16-20-18(24-21-16)15-6-7-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)
• InChIKey: URFJBNGCCRIVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.295486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0974524
• LogD (pH = 7.4): 0.55555624
• Log P: 2.172962
• 摩尔折射率: 103.4695 cm^3
• 极化性: 35.11384 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5