1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine

• ChemBase编号: 424294
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C21H25N3O2S/c1-13-5-6-18-15(3)20(26-19(18)14(13)2)21(25)24-9-7-23(8-10-24)11-17-12-27-16(4)22-17/h5-6,12H,7-11H2,1-4H3
• InChIKey: UFODZQIWWHFJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2042308
• LogD (pH = 7.4): 3.3237903
• Log P: 3.3255491
• 摩尔折射率: 108.5616 cm^3
• 极化性: 41.966457 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3