N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 663273
• 分子式: C15H23N3O5S2
• 平均质量: 389.49022
• 单一同位素质量: 389.10791285
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O5S2/c1-15(2,17-13(19)12-5-4-8-24-12)14(20)16-9-11-10-18(6-7-23-11)25(3,21)22/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: LIQGOXQUBTUSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[1,1-dimethyl-2-({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.138106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56146526
• LogD (pH = 7.4): -0.5614653
• Log P: -0.56146526
• 摩尔折射率: 93.5697 cm^3
• 极化性: 36.92391 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 0.39
• LOG S: -2.37
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5