2-({[2-(3-chlorophenyl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol

• ChemBase编号: 451624
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: c1(cc(c2nccnc2)ccc1O)CNCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNCc1cc(ccc1O)c1cnccn1
• InChI: InChI=1S/C19H18ClN3O/c20-17-3-1-2-14(10-17)6-7-21-12-16-11-15(4-5-19(16)24)18-13-22-8-9-23-18/h1-5,8-11,13,21,24H,6-7,12H2
• InChIKey: MMUJBCFXZVCBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-chlorophenyl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• IUPAC传统名: 2-({[2-(3-chlorophenyl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• 别名: 2-({[2-(3-chlorophenyl)ethyl]amino}methyl)-4-(2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.586524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52294606
• LogD (pH = 7.4): 1.9358096
• Log P: 2.312789
• 摩尔折射率: 95.9097 cm^3
• 极化性: 38.531536 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.54
• LOG S: -4.12
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6