2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 794507
• 分子式: C13H21N3O4S2
• 平均质量: 347.45354
• 单一同位素质量: 347.09734817
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1sc(nc1C)C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S2/c1-9-12(21-10(2)15-9)6-13(17)14-7-11-8-16(4-5-20-11)22(3,18)19/h11H,4-8H2,1-3H3,(H,14,17)
• InChIKey: FMCNNHJUOOPYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.917181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3466415
• LogD (pH = 7.4): -1.3447847
• Log P: -1.344761
• 摩尔折射率: 82.7452 cm^3
• 极化性: 33.007214 Å^3
• 极化表面积: 88.6 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: -0.86
• LOG S: -2.31
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4