2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 324577
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H25ClN2O3/c1-13-7-18-16(9-17(13)20)15(12-25-18)8-19(24)21-4-6-22-5-2-3-14(10-22)11-23/h7,9,12,14,23H,2-6,8,10-11H2,1H3,(H,21,24)
• InChIKey: NIHYJBPHEFJNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.786135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.51669353
• LogD (pH = 7.4): 1.2572633
• Log P: 2.1431787
• 摩尔折射率: 99.2342 cm^3
• 极化性: 39.37146 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6