N-cyclohexyl-7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 676187
• 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)CC)CC(C(=O)NC1CCCCC1)CC2=O
• Canonical SMILES: CCC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-2-14(22)20-17-19-12-8-10(9-13(21)15(12)24-17)16(23)18-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: PDHAXWJSIJCYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-oxo-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-7-oxo-2-propanamido-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-cyclohexyl-7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0075147
• LogD (pH = 7.4): 2.0072992
• Log P: 2.0075176
• 摩尔折射率: 91.8316 cm^3
• 极化性: 34.99234 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: 1.95
• LOG S: -3.86
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3