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

• ChemBase编号: 852756
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1CC(O)CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN3O3/c24-18-5-1-4-16(12-18)13-22-26-20-8-7-17(14-21(20)30-22)23(29)25-9-3-11-27-10-2-6-19(28)15-27/h1,4-5,7-8,12,14,19,28H,2-3,6,9-11,13,15H2,(H,25,29)
• InChIKey: PZMPSQOCTWQBSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22733536
• LogD (pH = 7.4): 1.4729588
• Log P: 2.8096979
• 摩尔折射率: 117.0536 cm^3
• 极化性: 46.025795 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.18
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7