N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 739020
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-11(2)5-14-7-15(21-18-14)16(20)17-8-13(9-19)6-12-3-4-22-10-12/h3-4,7,10-11,13,19H,5-6,8-9H2,1-2H3,(H,17,20)
• InChIKey: BEKLQQARUSTBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.45637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1035972
• LogD (pH = 7.4): 2.1035645
• Log P: 2.1035984
• 摩尔折射率: 87.0965 cm^3
• 极化性: 32.722744 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.01
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8