N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 315588
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)c(nco1)C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ocnc1C
• InChI: InChI=1S/C16H23N3O3/c1-11-15(22-10-17-11)16(21)18-12-8-14(20)19(9-12)13-6-4-2-3-5-7-13/h10,12-13H,2-9H2,1H3,(H,18,21)
• InChIKey: XJHRFTQPQXAWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.190349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52831143
• LogD (pH = 7.4): 0.52830553
• Log P: 0.5283117
• 摩尔折射率: 80.9275 cm^3
• 极化性: 30.985058 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.06
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3