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

• ChemBase编号: 358808
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NC(C)C)CC2=O
• Canonical SMILES: CC(NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C16H21N3O3S/c1-8(2)17-15(22)10-6-11-13(12(20)7-10)23-16(18-11)19-14(21)9-4-3-5-9/h8-10H,3-7H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: JYNSQCSMQNDTEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.505456
• LogD (pH = 7.4): 1.5052204
• Log P: 1.5054591
• 摩尔折射率: 87.3581 cm^3
• 极化性: 33.16358 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.62
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3