1-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]azepane

• ChemBase编号: 743614
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1nc(c2cc(c(c(c2)OC)OC)OC)ccc1N1CCCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-23-16-12-14(13-17(24-2)19(16)25-3)15-8-9-18(21-20-15)22-10-6-4-5-7-11-22/h8-9,12-13H,4-7,10-11H2,1-3H3
• InChIKey: JERBPKUWUBBSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]azepane
• IUPAC传统名: 1-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]azepane
• 别名: 1-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3280513
• LogD (pH = 7.4): 3.333235
• Log P: 3.3333015
• 摩尔折射率: 99.4033 cm^3
• 极化性: 38.50566 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5