4-{1-[4-(6-methoxypyridazin-3-yl)phenyl]ethyl}morpholine

• ChemBase编号: 346235
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1nc(ccc1c1ccc(C(N2CCOCC2)C)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-13(20-9-11-22-12-10-20)14-3-5-15(6-4-14)16-7-8-17(21-2)19-18-16/h3-8,13H,9-12H2,1-2H3
• InChIKey: UEBWTIMUTHDRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(6-methoxypyridazin-3-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(6-methoxypyridazin-3-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(6-methoxypyridazin-3-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46193382
• LogD (pH = 7.4): 2.069198
• Log P: 2.3851368
• 摩尔折射率: 87.3413 cm^3
• 极化性: 34.56515 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.17
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4