N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 821611
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(=O)CCN2OCCCC2)C(c2sc(C(=O)NCCCC)cc2)CCC1
• Canonical SMILES: CCCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O3S/c1-2-3-11-21-20(25)18-9-8-17(27-18)16-7-6-13-23(16)19(24)10-14-22-12-4-5-15-26-22/h8-9,16H,2-7,10-15H2,1H3,(H,21,25)
• InChIKey: ANQLHQQFMFGRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-butyl-5-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1975698
• LogD (pH = 7.4): 2.1980057
• Log P: 2.1980114
• 摩尔折射率: 107.2274 cm^3
• 极化性: 41.451767 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.58
• LOG S: -4.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8