[(4-methoxy-2,5-dimethylphenyl)methyl]({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine

• ChemBase编号: 578018
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)CCCNCc1cc(c(cc1C)OC)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CNCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-15-12-19(27-3)16(2)11-17(15)13-21-5-4-6-25-14-18(22-23-25)20(26)24-7-9-28-10-8-24/h11-12,14,21H,4-10,13H2,1-3H3
• InChIKey: NAVKDAAMNOWDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl]({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl]({3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl})amine
• 别名: (4-methoxy-2,5-dimethylbenzyl){3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4295356
• LogD (pH = 7.4): -0.5546665
• Log P: 1.7747732
• 摩尔折射率: 119.6407 cm^3
• 极化性: 40.907986 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.39
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7