4-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 793185
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1CC(C(=O)NCc2c(OC)cccc2)OCC1)N(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)C1OCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O5S/c1-17(2)24(20,21)18-8-9-23-14(11-18)15(19)16-10-12-6-4-5-7-13(12)22-3/h4-7,14H,8-11H2,1-3H3,(H,16,19)
• InChIKey: QVGIYJRYGYYQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-(2-methoxybenzyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.561976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64162654
• LogD (pH = 7.4): -0.64162546
• Log P: -0.6416252
• 摩尔折射率: 89.1275 cm^3
• 极化性: 35.66802 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.02
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4