5-(1,2-dithiolan-3-yl)-N-[4-(morpholin-4-yl)phenyl]pentanamide

• ChemBase编号: 226895
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: N1(c2ccc(NC(=O)CCCCC3SSCC3)cc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCOCC1)CCCCC1SSCC1
• InChI: InChI=1S/C18H26N2O2S2/c21-18(4-2-1-3-17-9-14-23-24-17)19-15-5-7-16(8-6-15)20-10-12-22-13-11-20/h5-8,17H,1-4,9-14H2,(H,19,21)
• InChIKey: YWVHWTWEHYLIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2-dithiolan-3-yl)-N-[4-(morpholin-4-yl)phenyl]pentanamide
• IUPAC传统名: 5-(1,2-dithiolan-3-yl)-N-[4-(morpholin-4-yl)phenyl]pentanamide

登记号

• PubChem SID: 164282805
• PubChem CID: 71754042

理论计算性质

• Acid pKa: 15.778355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4376092
• LogD (pH = 7.4): 3.4376245
• Log P: 3.4376247
• 摩尔折射率: 106.1518 cm^3
• 极化性: 40.162853 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds