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

• ChemBase编号: 727102
• 分子式: C26H25F2N3O3S
• 平均质量: 497.5568064
• 单一同位素质量: 497.15846912
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(Cc3c(c(F)ccc3)F)CC1)O)cc2
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccc(c1F)F)Cc1cscn1
• InChI: InChI=1S/C26H25F2N3O3S/c1-30(14-20-15-35-16-29-20)25(32)23-12-18-11-19(5-6-22(18)34-23)26(33)7-9-31(10-8-26)13-17-3-2-4-21(27)24(17)28/h2-6,11-12,15-16,33H,7-10,13-14H2,1H3
• InChIKey: JZCGBMZVIDRJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,3-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,3-difluorobenzyl)-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: 13.916948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2648948
• LogD (pH = 7.4): 2.778754
• Log P: 3.0082026
• 摩尔折射率: 130.1492 cm^3
• 极化性: 50.007786 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 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: -5.72
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6