N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}morpholine-2-carboxamide

• ChemBase编号: 558649
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(C1OCCNC1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)C1CNCCO1)C
• InChI: InChI=1S/C16H24N2O2S/c1-13-4-6-14(7-5-13)21-11-3-9-18(2)16(19)15-12-17-8-10-20-15/h4-7,15,17H,3,8-12H2,1-2H3
• InChIKey: DHTDTLUKNRLVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}morpholine-2-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.021173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3748292
• LogD (pH = 7.4): 1.3215654
• Log P: 1.8185114
• 摩尔折射率: 88.0171 cm^3
• 极化性: 34.40677 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6