4-[(5-chloro-2,3-dimethoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 641457
• 分子式: C14H19ClN2O4
• 平均质量: 314.76466
• 单一同位素质量: 314.10333478
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(C(=O)N)OCC1
• Canonical SMILES: COc1c(CN2CCOC(C2)C(=O)N)cc(cc1OC)Cl
• InChI: InChI=1S/C14H19ClN2O4/c1-19-11-6-10(15)5-9(13(11)20-2)7-17-3-4-21-12(8-17)14(16)18/h5-6,12H,3-4,7-8H2,1-2H3,(H2,16,18)
• InChIKey: XKJNFHJWRZANNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-2,3-dimethoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(5-chloro-2,3-dimethoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-(5-chloro-2,3-dimethoxybenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6295324
• LogD (pH = 7.4): 0.86386174
• Log P: 0.86784124
• 摩尔折射率: 79.0585 cm^3
• 极化性: 31.04893 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.05
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 5