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

• ChemBase编号: 583506
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCCCOCC)CC2=O
• Canonical SMILES: CCOCCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1
• InChI: InChI=1S/C18H25N3O4S/c1-2-25-8-4-7-19-16(23)12-9-13-15(14(22)10-12)26-18(20-13)21-17(24)11-5-3-6-11/h11-12H,2-10H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: YFUNLNMZSMMHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1018652
• LogD (pH = 7.4): 1.1016296
• Log P: 1.1018683
• 摩尔折射率: 98.8482 cm^3
• 极化性: 37.55627 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.05
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6