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

• ChemBase编号: 423611
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CC=C)CC=C)CC2=O
• Canonical SMILES: C=CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)CC=C
• InChI: InChI=1S/C19H23N3O3S/c1-3-8-22(9-4-2)18(25)13-10-14-16(15(23)11-13)26-19(20-14)21-17(24)12-6-5-7-12/h3-4,12-13H,1-2,5-11H2,(H,20,21,24)
• InChIKey: JZHXSPAIRNHAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4182484
• LogD (pH = 7.4): 2.4180129
• Log P: 2.4182518
• 摩尔折射率: 101.4128 cm^3
• 极化性: 38.160294 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7