{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}[(4-phenylphenyl)methyl]amine

• ChemBase编号: 496703
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)CCCNCc1ccc(c2ccccc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNCc1ccc(cc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H27N5O2/c29-23(27-13-15-30-16-14-27)22-18-28(26-25-22)12-4-11-24-17-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h1-3,5-10,18,24H,4,11-17H2
• InChIKey: DXMDWFBKZQCNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}[(4-phenylphenyl)methyl]amine
• IUPAC传统名: {3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}[(4-phenylphenyl)methyl]amine
• 别名: (4-biphenylylmethyl){3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6461179
• LogD (pH = 7.4): 0.27666914
• Log P: 2.5528271
• 摩尔折射率: 128.2313 cm^3
• 极化性: 45.78293 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8