2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

• ChemBase编号: 750865
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2sc(c(c2)C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCN(CC1)Cc1sc(c(c1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-13-4-5-18-17(10-13)20-19(23-18)22-8-6-21(7-9-22)12-16-11-14(2)15(3)24-16/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: JMECNLONDYFJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• IUPAC传统名: 2-{4-[(4,5-dimethylthiophen-2-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• 别名: 2-{4-[(4,5-dimethyl-2-thienyl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8403218
• LogD (pH = 7.4): 4.5996304
• Log P: 5.2693367
• 摩尔折射率: 99.3163 cm^3
• 极化性: 38.49122 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.29
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3