1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 621899
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(occ1CN1CCN(C2CCSCC2)CC1)c1ccccc1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-2-4-16(5-3-1)19-20-17(15-23-19)14-21-8-10-22(11-9-21)18-6-12-24-13-7-18/h1-5,15,18H,6-14H2
• InChIKey: IYSKIHPIOLNBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(thian-4-yl)piperazine
• 别名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28353372
• LogD (pH = 7.4): 1.450106
• Log P: 2.662556
• 摩尔折射率: 110.3927 cm^3
• 极化性: 39.67011 Å^3

Provided by Chembridge

• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.53