2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 540067
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C1(=O)N(CCNC(=O)C(N2CCOCC2)c2cnccc2)CCN1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C16H23N5O3/c22-15(18-4-6-21-7-5-19-16(21)23)14(13-2-1-3-17-12-13)20-8-10-24-11-9-20/h1-3,12,14H,4-11H2,(H,18,22)(H,19,23)
• InChIKey: DSIBPSRLCFSVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.558475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5675052
• LogD (pH = 7.4): -1.4523882
• Log P: -1.4507128
• 摩尔折射率: 87.9618 cm^3
• 极化性: 34.04796 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -1.09
• LOG S: -0.71
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6