N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 536881
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(N2CCN(C(=O)Nc3ccc(OCC4OCCC4)cc3)CC2)nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C19H24N4O3S/c24-18(22-8-10-23(11-9-22)19-20-7-13-27-19)21-15-3-5-16(6-4-15)26-14-17-2-1-12-25-17/h3-7,13,17H,1-2,8-12,14H2,(H,21,24)
• InChIKey: UNMIPFYGFPGJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• 别名: N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.009405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6652215
• LogD (pH = 7.4): 2.666941
• Log P: 2.666963
• 摩尔折射率: 105.3393 cm^3
• 极化性: 39.53965 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.42
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5