5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 411480
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)CC(CC)C)O)cc2
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cscn1)C)C
• InChI: InChI=1S/C24H31N3O3S/c1-4-17(2)13-27-9-7-24(29,8-10-27)19-5-6-21-18(11-19)12-22(30-21)23(28)26(3)14-20-15-31-16-25-20/h5-6,11-12,15-17,29H,4,7-10,13-14H2,1-3H3
• InChIKey: REZVHIJRVTYGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70201594
• LogD (pH = 7.4): 0.57097054
• Log P: 2.6871974
• 摩尔折射率: 123.449 cm^3
• 极化性: 48.420284 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.0
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6