5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 591772
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cscn1)C)CC
• InChI: InChI=1S/C25H33N3O3S/c1-4-18(5-2)14-28-10-8-25(30,9-11-28)20-6-7-22-19(12-20)13-23(31-22)24(29)27(3)15-21-16-32-17-26-21/h6-7,12-13,16-18,30H,4-5,8-11,14-15H2,1-3H3
• InChIKey: GOATXNWULUKBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-ethylbutyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2929455
• LogD (pH = 7.4): 0.84249616
• Log P: 3.131766
• 摩尔折射率: 128.05 cm^3
• 极化性: 50.261456 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.21
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6