6-(2-methoxyphenyl)-N-[(2-methyloxolan-2-yl)methyl]pyridazin-3-amine

• ChemBase编号: 697117
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1nc(NCC2(OCCC2)C)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCC1(C)CCCO1
• InChI: InChI=1S/C17H21N3O2/c1-17(10-5-11-22-17)12-18-16-9-8-14(19-20-16)13-6-3-4-7-15(13)21-2/h3-4,6-9H,5,10-12H2,1-2H3,(H,18,20)
• InChIKey: LIOUAPZVXGVVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[(2-methyloxolan-2-yl)methyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[(2-methyloxolan-2-yl)methyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-[(2-methyltetrahydrofuran-2-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.329254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4132938
• LogD (pH = 7.4): 2.4175546
• Log P: 2.4176092
• 摩尔折射率: 88.392 cm^3
• 极化性: 34.1713 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.06
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5