5-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 785900
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12c(noc2CCN(C(=O)C2CN(C(=O)C2)C2CCCC2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-19-17(24)16-13-10-21(7-6-14(13)26-20-16)18(25)11-8-15(23)22(9-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,19,24)
• InChIKey: XVLHRWLTFZUMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 94.2245 cm^3
• 极化性: 35.28763 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.071757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70179677
• LogD (pH = 7.4): -0.7018047
• Log P: -0.70179653

Provided by Chembridge

• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.15