2-(2-chloro-6-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 772711
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(c(cc(cc1OC)CN(Cc1nccnc1)C)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN(Cc2nccnc2)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-21(9-12-7-19-3-4-20-12)8-11-5-13(17)16(14(6-11)23-2)24-10-15(18)22/h3-7H,8-10H2,1-2H3,(H2,18,22)
• InChIKey: UGSYICUGHOPHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-6-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-6-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.324176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54598397
• LogD (pH = 7.4): 0.21750788
• Log P: 0.24498558
• 摩尔折射率: 90.0153 cm^3
• 极化性: 35.200954 Å^3
• 极化表面积: 90.57 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 8