N-cyclopentyl-5-(morpholin-4-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 525994
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N(C2CCCC2)CCC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C17H27N3O3/c1-2-7-20(14-5-3-4-6-14)17(21)16-12-15(23-18-16)13-19-8-10-22-11-9-19/h12,14H,2-11,13H2,1H3
• InChIKey: QRSQEIIZMWGGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(morpholin-4-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(morpholin-4-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-5-(morpholin-4-ylmethyl)-N-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7279754
• LogD (pH = 7.4): 1.8959407
• Log P: 1.8985636
• 摩尔折射率: 89.1803 cm^3
• 极化性: 33.880825 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6