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

• ChemBase编号: 448240
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C1(C(=O)N2CC(OCC2)CC2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H26N2O3/c17-14(19)16(6-7-16)15(20)18-8-9-21-13(11-18)10-12-4-2-1-3-5-12/h12-13H,1-11H2,(H2,17,19)
• InChIKey: HBWKEZWCLYQSNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.902591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4597892
• LogD (pH = 7.4): 1.4597892
• Log P: 1.4597892
• 摩尔折射率: 78.8666 cm^3
• 极化性: 31.14872 Å^3

Provided by Chembridge

• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.71