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

• ChemBase编号: 629125
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H23N3O3S/c1-22(13-17-9-14-5-2-3-7-19(14)27-17)20(25)18-10-16(26-21-18)12-23-8-4-6-15(24)11-23/h2-3,5,7,9-10,15,24H,4,6,8,11-13H2,1H3
• InChIKey: ZQRMJMVHBNJXCG-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]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92856526
• LogD (pH = 7.4): 2.259172
• Log P: 2.3914318
• 摩尔折射率: 105.6603 cm^3
• 极化性: 41.061405 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.38
• LOG S: -3.19
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5