N-(1-carbamoylcyclopentyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 630517
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: c1(nc(sc1)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: O=C(c1csc(n1)C)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C11H15N3O2S/c1-7-13-8(6-17-7)9(15)14-11(10(12)16)4-2-3-5-11/h6H,2-5H2,1H3,(H2,12,16)(H,14,15)
• InChIKey: GSSUZXIHGFWNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.658638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4691567
• LogD (pH = 7.4): 0.46915966
• Log P: 0.46915972
• 摩尔折射率: 63.67 cm^3
• 极化性: 24.34279 Å^3
• 极化表面积: 85.08 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.96
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3