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

• ChemBase编号: 645815
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)CCCNCc1cc2c(cc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNCc1ccc2c(c1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c27-21(25-10-12-28-13-11-25)20-16-26(24-23-20)9-3-8-22-15-17-6-7-18-4-1-2-5-19(18)14-17/h1-2,4-7,14,16,22H,3,8-13,15H2
• InChIKey: ZQLJXUUODBPGRE-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}(naphthalen-2-ylmethyl)amine
• IUPAC传统名: {3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}(naphthalen-2-ylmethyl)amine
• 别名: 3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-N-(2-naphthylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3134089
• LogD (pH = 7.4): -0.48044655
• Log P: 1.8950785
• 摩尔折射率: 119.5453 cm^3
• 极化性: 42.336006 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7