4-{[1-methyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine

• ChemBase编号: 731186
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(nn1C)COc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cn1nc(nc1C(c1cccnc1)N1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-20(22-18(23-24)15-27-17-7-3-2-4-8-17)19(16-6-5-9-21-14-16)25-10-12-26-13-11-25/h2-9,14,19H,10-13,15H2,1H3
• InChIKey: LXPNHXSSCKEPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine
• IUPAC传统名: 4-{[2-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl](pyridin-3-yl)methyl}morpholine
• 别名: 4-[[1-methyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1242528
• LogD (pH = 7.4): 2.1455786
• Log P: 2.1458564
• 摩尔折射率: 113.8672 cm^3
• 极化性: 39.512825 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -0.76
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6