N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 544678
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1C(c3noc(c3)C(C)C)CCC1)c2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)17-10-14(21-26-17)16-5-4-8-24(16)18(25)19-12-6-7-15-13(9-12)20-22-23(15)3/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,19,25)
• InChIKey: JDUIXVJOUDYDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-(1-methyl-1,2,3-benzotriazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.780369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6517713
• LogD (pH = 7.4): 2.6517742
• Log P: 2.6517758
• 摩尔折射率: 109.5712 cm^3
• 极化性: 37.372555 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3