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

• ChemBase编号: 425896
• 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)NCC)CC2=O
• Canonical SMILES: CCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC(CC)C
• InChI: InChI=1S/C16H23N3O3S/c1-4-9(3)6-13(21)19-16-18-11-7-10(15(22)17-5-2)8-12(20)14(11)23-16/h9-10H,4-8H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: ZAADZJALNDFHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-methylpentanamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-(3-methylpentanamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-ethyl-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: 10.671043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7412086
• LogD (pH = 7.4): 1.7409903
• Log P: 1.7412114
• 摩尔折射率: 89.3166 cm^3
• 极化性: 33.876087 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4