methyl(3-phenylpropyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 555533
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)CCN(CCCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)N1CCSCC1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N5OS/c1-22(9-5-8-17-6-3-2-4-7-17)10-11-24-16-18(20-21-24)19(25)23-12-14-26-15-13-23/h2-4,6-7,16H,5,8-15H2,1H3
• InChIKey: YBLWNIISNDNMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(3-phenylpropyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: methyl(3-phenylpropyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: N-methyl-3-phenyl-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1-propanamine

理论计算性质

JChem

• Log P: 2.541579
• 摩尔折射率: 119.166 cm^3
• 极化性: 40.816803 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7168205
• LogD (pH = 7.4): 0.81452835

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0