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

• ChemBase编号: 844690
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)CCCNCc1cc(c2c(C)cccc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNCc1cccc(c1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2/c1-19-6-2-3-9-22(19)21-8-4-7-20(16-21)17-25-10-5-11-29-18-23(26-27-29)24(30)28-12-14-31-15-13-28/h2-4,6-9,16,18,25H,5,10-15,17H2,1H3
• InChIKey: RSQKOIUSRPKYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methylphenyl)phenyl]methyl}({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC传统名: {[3-(2-methylphenyl)phenyl]methyl}({3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl})amine
• 别名: N-[(2'-methyl-3-biphenylyl)methyl]-3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14395425
• LogD (pH = 7.4): 0.6704173
• Log P: 3.0662484
• 摩尔折射率: 133.2725 cm^3
• 极化性: 47.548187 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: 2.55
• LOG S: -4.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8