4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase编号: 787514
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1nc(c2c(cc(cc2)OC)OC)ccc1N1CCSCC1
• Canonical SMILES: COc1cc(OC)ccc1c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C16H19N3O2S/c1-20-12-3-4-13(15(11-12)21-2)14-5-6-16(18-17-14)19-7-9-22-10-8-19/h3-6,11H,7-10H2,1-2H3
• InChIKey: VFLUGODCXVJEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC传统名: 4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]thiomorpholine
• 别名: 4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5540433
• LogD (pH = 7.4): 2.5571568
• Log P: 2.5571969
• 摩尔折射率: 91.5572 cm^3
• 极化性: 35.367386 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.58
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4