N-(2-methanesulfonamidoethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 319519
• 分子式: C11H19N3O3S2
• 平均质量: 305.41686
• 单一同位素质量: 305.08678348
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C11H19N3O3S2/c1-7(2)11-14-8(3)9(18-11)10(15)12-5-6-13-19(4,16)17/h7,13H,5-6H2,1-4H3,(H,12,15)
• InChIKey: MTQFGDJQVSIQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-methanesulfonamidoethyl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.522619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14640523
• LogD (pH = 7.4): -0.14637673
• Log P: -0.14634699
• 摩尔折射率: 74.2538 cm^3
• 极化性: 29.135765 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.38
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5