N-[5-(2-methylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

• ChemBase编号: 348403
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N1C(C)CCCC1)CC2=O
• Canonical SMILES: CC1CCCCN1C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1
• InChI: InChI=1S/C19H25N3O3S/c1-11-5-2-3-8-22(11)18(25)13-9-14-16(15(23)10-13)26-19(20-14)21-17(24)12-6-4-7-12/h11-13H,2-10H2,1H3,(H,20,21,24)
• InChIKey: HKMQSZGOPCVBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methylpiperidine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[5-(2-methylpiperidine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
• 别名: N-{5-[(2-methyl-1-piperidinyl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.637559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2226899
• LogD (pH = 7.4): 2.2224545
• Log P: 2.2226932
• 摩尔折射率: 99.6482 cm^3
• 极化性: 37.9388 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.42
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3