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

• ChemBase编号: 545636
• 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)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N3O4S2/c1-10-12(21-9-15-10)3-4-13(17)14-7-11-8-16(5-6-20-11)22(2,18)19/h9,11H,3-8H2,1-2H3,(H,14,17)
• InChIKey: QEAIPNCVKZYJOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0235904
• LogD (pH = 7.4): -1.0232613
• Log P: -1.0232571
• 摩尔折射率: 83.0595 cm^3
• 极化性: 33.083626 Å^3
• 极化表面积: 88.6 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: -0.98
• LOG S: -2.21
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5