N-[7-oxo-5-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide

• ChemBase编号: 515026
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)N1CCCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)N1CCCCC1
• InChI: InChI=1S/C18H19N3O4S/c22-13-10-11(17(24)21-6-2-1-3-7-21)9-12-15(13)26-18(19-12)20-16(23)14-5-4-8-25-14/h4-5,8,11H,1-3,6-7,9-10H2,(H,19,20,23)
• InChIKey: GFZDBOIZNPMRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-oxo-5-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
• IUPAC传统名: N-[7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]furan-2-carboxamide
• 别名: N-[7-oxo-5-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.589956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4961406
• LogD (pH = 7.4): 1.4935187
• Log P: 1.4961745
• 摩尔折射率: 96.2906 cm^3
• 极化性: 35.964287 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.18
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3