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

• ChemBase编号: 727445
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCC(C)C)CC2=O
• Canonical SMILES: CC(CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)8-18-15(22)11-6-12-14(13(21)7-11)24-17(19-12)20-16(23)10-4-3-5-10/h9-11H,3-8H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: ZLTJCHWDPRNHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.91

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.637946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.976376
• LogD (pH = 7.4): 1.9761406
• Log P: 1.9763793
• 摩尔折射率: 91.9349 cm^3
• 极化性: 34.992348 Å^3
• 极化表面积: 88.16 Å^2