N,N-dimethyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 425725
• 分子式: C14H24N4O3S2
• 平均质量: 360.49536
• 单一同位素质量: 360.12898265
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24N4O3S2/c1-10(2)13-15-11(3)12(22-13)14(19)17-6-8-18(9-7-17)23(20,21)16(4)5/h10H,6-9H2,1-5H3
• InChIKey: CPCSVMZSMLBSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12072169
• LogD (pH = 7.4): 0.12077722
• Log P: 0.12077793
• 摩尔折射率: 90.6463 cm^3
• 极化性: 35.428772 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.1
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2