N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 757198
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1COC[C@@H]1N1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-3-4-15-17-13(11-23-15)16(21)18-12-9-22-10-14(12)20-7-5-19(2)6-8-20/h11-12,14H,3-10H2,1-2H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: SNRAYRKRGGYSDA-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.678573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1372868
• LogD (pH = 7.4): 0.5905372
• Log P: 1.1271724
• 摩尔折射率: 91.0222 cm^3
• 极化性: 35.289326 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5