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

• ChemBase编号: 790406
• 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)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H25ClN2O3/c1-13-8-18-16(10-17(13)20)14(12-25-18)9-19(24)21-5-7-22-6-3-2-4-15(22)11-23/h8,10,12,15,23H,2-7,9,11H2,1H3,(H,21,24)
• InChIKey: IHFTYSLMDQJDTD-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-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.690827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09889574
• LogD (pH = 7.4): 1.6752322
• Log P: 2.5429928
• 摩尔折射率: 98.8952 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: 2.91
• LOG S: -4.34
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6