4-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]morpholine

• ChemBase编号: 718585
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(sc(cc1)C1N(CCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: CN1CCCC1c1ccc(s1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H20N2O2S/c1-15-6-2-3-11(15)12-4-5-13(19-12)14(17)16-7-9-18-10-8-16/h4-5,11H,2-3,6-10H2,1H3
• InChIKey: BXNBHHKLWIRUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]morpholine
• 别名: 4-{[5-(1-methyl-2-pyrrolidinyl)-2-thienyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0091516
• LogD (pH = 7.4): 0.75968766
• Log P: 1.5050199
• 摩尔折射率: 76.4322 cm^3
• 极化性: 29.187254 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2