N-benzyl-2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 358371
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCc1ccccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)NCc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-16-10-14(18(25)21-11-12-5-2-1-3-6-12)9-15-17(16)27-20(22-15)23-19(26)13-7-4-8-13/h1-3,5-6,13-14H,4,7-11H2,(H,21,25)(H,22,23,26)
• InChIKey: TUQQKUYZTYMCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.456546
• LogD (pH = 7.4): 2.4563105
• Log P: 2.4565492
• 摩尔折射率: 102.8033 cm^3
• 极化性: 39.024784 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.57
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5