5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 363849
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H30N2O5/c1-17-4-6-21(31-17)16-27-10-8-25(29,9-11-27)19-5-7-22-18(13-19)14-23(32-22)24(28)26-15-20-3-2-12-30-20/h4-7,13-14,20,29H,2-3,8-12,15-16H2,1H3,(H,26,28)
• InChIKey: VZOLBBZQSUFHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98748046
• LogD (pH = 7.4): 0.7852136
• Log P: 1.7127819
• 摩尔折射率: 121.3162 cm^3
• 极化性: 47.402576 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.54
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6