4-[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase编号: 481989
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: n1nc(c2cc(c(cc2)OC)C)ccc1N1CCSCC1
• Canonical SMILES: COc1ccc(cc1C)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C16H19N3OS/c1-12-11-13(3-5-15(12)20-2)14-4-6-16(18-17-14)19-7-9-21-10-8-19/h3-6,11H,7-10H2,1-2H3
• InChIKey: NHAIKYVSLORQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC传统名: 4-[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl]thiomorpholine
• 别名: 4-[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2221017
• LogD (pH = 7.4): 3.228211
• Log P: 3.2282894
• 摩尔折射率: 90.1352 cm^3
• 极化性: 34.6252 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.24
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3