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

• ChemBase编号: 709050
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(nco1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H32N4O3/c1-3-23-10-4-5-17(23)13-21-18(25)7-6-16-8-11-24(12-9-16)20(26)19-15(2)22-14-27-19/h14,16-17H,3-13H2,1-2H3,(H,21,25)
• InChIKey: ROXVJRBJCJUEKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8850923
• LogD (pH = 7.4): -1.2251669
• Log P: 0.22853218
• 摩尔折射率: 104.364 cm^3
• 极化性: 39.846172 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: 0.67
• LOG S: -2.78
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6