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

• ChemBase编号: 857595
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H22N4O2S/c1-15-21-18(14-27-15)13-23-8-10-24(11-9-23)20(25)22-17-6-4-16(5-7-17)19-3-2-12-26-19/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)
• InChIKey: AITPLXZTVIPUAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2433317
• LogD (pH = 7.4): 2.463484
• Log P: 2.467157
• 摩尔折射率: 106.7078 cm^3
• 极化性: 41.44468 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4