2-[(3-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 418839
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CC(O)CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c23-17-4-1-3-15(11-17)12-21-25-19-7-6-16(13-20(19)29-21)22(28)24-8-10-26-9-2-5-18(27)14-26/h1,3-4,6-7,11,13,18,27H,2,5,8-10,12,14H2,(H,24,28)
• InChIKey: XWSLLGYHWQVGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.309553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5708674
• LogD (pH = 7.4): 2.2754667
• Log P: 2.749738
• 摩尔折射率: 112.1882 cm^3
• 极化性: 44.18583 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 3.56
• LOG S: -4.79
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6