N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 659385
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1sc(cc1)C)C1CCCC1)O
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(s1)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H22N2O3S/c1-12-6-8-15(23-12)11-19(13-4-2-3-5-13)17(21)9-7-14-10-16(20)18-22-14/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,18,20)
• InChIKey: HXHUURLJQIWMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-cyclopentyl-3-(3-hydroxyisoxazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6281471
• LogD (pH = 7.4): 2.4176254
• Log P: 3.7534208
• 摩尔折射率: 90.3221 cm^3
• 极化性: 34.023064 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6