4-[(3-methoxyphenyl)methyl]-3-(1-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 864831
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1(c(n[nH]c1=O)C(OC)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)[nH]nc1C(OC)CC
• InChI: InChI=1S/C14H19N3O3/c1-4-12(20-3)13-15-16-14(18)17(13)9-10-6-5-7-11(8-10)19-2/h5-8,12H,4,9H2,1-3H3,(H,16,18)
• InChIKey: QDFIIMGQMMQUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-3-(1-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-5-(1-methoxypropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methoxybenzyl)-5-(1-methoxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.167023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1476982
• LogD (pH = 7.4): 2.1409793
• Log P: 2.1477847
• 摩尔折射率: 74.6094 cm^3
• 极化性: 28.793528 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.0
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6