N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 455154
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-23-10-4-5-17(23)14-21-19(25)7-6-16-8-11-24(12-9-16)20(26)18-13-15(2)27-22-18/h13,16-17H,3-12,14H2,1-2H3,(H,21,25)
• InChIKey: MEZGIEALJLYXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.533794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9283978
• LogD (pH = 7.4): -0.26847258
• Log P: 1.1852266
• 摩尔折射率: 105.4053 cm^3
• 极化性: 39.84974 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.07
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6