N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 593454
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-6-15-10-16(19-24-15)18(23)20(2)11-13-9-17(22)21(12-13)14-7-4-5-8-14/h10,13-14H,3-9,11-12H2,1-2H3
• InChIKey: YXEMOPIVLTTYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6754827
• LogD (pH = 7.4): 1.675483
• Log P: 1.675483
• 摩尔折射率: 91.8825 cm^3
• 极化性: 34.65142 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.25
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6