N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 702117
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c23-14-5-3-7-22(11-14)12-15-9-17(21-25-15)19(24)20-10-16-8-13-4-1-2-6-18(13)26-16/h1-2,4,6,8-9,14,23H,3,5,7,10-12H2,(H,20,24)
• InChIKey: BQOVGJWMMJMGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.051567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7041106
• LogD (pH = 7.4): 2.0352728
• Log P: 2.1677556
• 摩尔折射率: 100.7636 cm^3
• 极化性: 39.222866 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5