N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide

• ChemBase编号: 491512
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: O=C(N(CCCOc1c(C)cccc1C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-15-7-4-8-16(2)19(15)27-12-6-10-22(3)18(25)13-24-20(26)17-9-5-11-23(17)14-21-24/h4-5,7-9,11,14H,6,10,12-13H2,1-3H3
• InChIKey: MIKURMLYBNRARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.64331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7786924
• LogD (pH = 7.4): 1.7788347
• Log P: 1.7788366
• 摩尔折射率: 103.4021 cm^3
• 极化性: 38.784134 Å^3
• 极化表面积: 67.14 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7