2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)-N-methylacetamide

• ChemBase编号: 678298
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(CC(=O)NC)COCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: CNC(=O)CC1COCCN1Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C18H25N5O3/c1-19-18(24)8-16-11-26-6-5-22(16)9-14-3-4-17(25-2)15(7-14)10-23-13-20-12-21-23/h3-4,7,12-13,16H,5-6,8-11H2,1-2H3,(H,19,24)
• InChIKey: NBGRXUJJRPKYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)-N-methylacetamide
• IUPAC传统名: 2-(4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)-N-methylacetamide
• 别名: 2-{4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-morpholinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.572743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1575172
• LogD (pH = 7.4): 0.090920255
• Log P: 0.19578096
• 摩尔折射率: 110.0016 cm^3
• 极化性: 37.580276 Å^3
• 极化表面积: 81.51 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: -1.03
• LOG S: -2.25
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7