1-[2-(4-methylpentyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 821655
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C1(C(=O)N2CC(OCC2)CCCC(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C15H26N2O3/c1-11(2)4-3-5-12-10-17(8-9-20-12)14(19)15(6-7-15)13(16)18/h11-12H,3-10H2,1-2H3,(H2,16,18)
• InChIKey: IVXHTUNNFSRSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpentyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(4-methylpentyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.956622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4789463
• LogD (pH = 7.4): 1.4789463
• Log P: 1.4789463
• 摩尔折射率: 76.0678 cm^3
• 极化性: 30.03304 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.6
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5