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

• ChemBase编号: 607690
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1)CC
• InChI: InChI=1S/C25H36N2O5/c1-3-18(4-2)16-27-9-7-25(29,8-10-27)20-5-6-22-19(13-20)14-23(32-22)24(28)26-15-21-17-30-11-12-31-21/h5-6,13-14,18,21,29H,3-4,7-12,15-17H2,1-2H3,(H,26,28)
• InChIKey: VRQWAPUCXJWTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1869394
• LogD (pH = 7.4): -0.051709022
• Log P: 2.2376435
• 摩尔折射率: 123.6427 cm^3
• 极化性: 49.07821 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.69
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6