N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 855415
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: C(=O)(CC1CN(C(C)C)CCO1)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C15H26N4O2/c1-13(2)18-9-10-21-14(12-18)11-15(20)17(3)7-8-19-6-4-5-16-19/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: PLVVVTZNJSLXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5678048
• LogD (pH = 7.4): 0.055080965
• Log P: 0.38980556
• 摩尔折射率: 93.2922 cm^3
• 极化性: 31.94163 Å^3
• 极化表面积: 50.6 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: 0.04
• LOG S: -2.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6