N-{2-[(4-chlorophenyl)methoxy]ethyl}morpholine-2-carboxamide

• ChemBase编号: 418228
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: C(=O)(C1OCCNC1)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1OCCNC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O3/c15-12-3-1-11(2-4-12)10-19-7-6-17-14(18)13-9-16-5-8-20-13/h1-4,13,16H,5-10H2,(H,17,18)
• InChIKey: OGSVRKHUVLNBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}morpholine-2-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2168307
• LogD (pH = 7.4): 0.47964424
• Log P: 0.9768364
• 摩尔折射率: 76.7776 cm^3
• 极化性: 30.347939 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.49
• LOG S: -1.8
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6