N,N-dimethyl-2-(3-methylpentanamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 740244
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)N(C)C)CC2=O
• Canonical SMILES: CCC(CC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C16H23N3O3S/c1-5-9(2)6-13(21)18-16-17-11-7-10(15(22)19(3)4)8-12(20)14(11)23-16/h9-10H,5-8H2,1-4H3,(H,17,18,21)
• InChIKey: WUAMAIUQYOBOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(3-methylpentanamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(3-methylpentanamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N,N-dimethyl-2-[(3-methylpentanoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.670856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6080767
• LogD (pH = 7.4): 1.6078583
• Log P: 1.6080796
• 摩尔折射率: 89.4647 cm^3
• 极化性: 33.876087 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 1.76
• LOG S: -3.81
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4