N-{1-[(4-methylphenyl)methyl]cyclopropyl}morpholine-2-carboxamide

• ChemBase编号: 434570
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(NC(=O)C2OCCNC2)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1OCCNC1)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O2/c1-12-2-4-13(5-3-12)10-16(6-7-16)18-15(19)14-11-17-8-9-20-14/h2-5,14,17H,6-11H2,1H3,(H,18,19)
• InChIKey: DZVKLYXBNSTAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}morpholine-2-carboxamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}morpholine-2-carboxamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5824714
• LogD (pH = 7.4): 1.1140009
• Log P: 1.611183
• 摩尔折射率: 77.8263 cm^3
• 极化性: 30.633808 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.86
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4