4-{[4-(benzyloxy)phenyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 462173
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)N)CN(Cc2ccc(OCc3ccccc3)cc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c20-19(22)18-13-21(10-11-23-18)12-15-6-8-17(9-7-15)24-14-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H2,20,22)
• InChIKey: CKLZKFCXSKOZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(benzyloxy)phenyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[4-(benzyloxy)phenyl]methyl}morpholine-2-carboxamide
• 别名: 4-[4-(benzyloxy)benzyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9387545
• LogD (pH = 7.4): 2.0699687
• Log P: 2.145941
• 摩尔折射率: 92.4031 cm^3
• 极化性: 36.178978 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 1.56
• LOG S: -2.91
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6