N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridazine-4-carboxamide

• ChemBase编号: 699897
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC=C)c1cnncc1
• Canonical SMILES: C=CCN(C(=O)c1ccnnc1)Cc1ccccc1OCC
• InChI: InChI=1S/C17H19N3O2/c1-3-11-20(17(21)14-9-10-18-19-12-14)13-15-7-5-6-8-16(15)22-4-2/h3,5-10,12H,1,4,11,13H2,2H3
• InChIKey: MIQGIGFVXMUROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridazine-4-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridazine-4-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)pyridazine-4-carboxamide

理论计算性质

JChem

• Log P: 1.7286555
• 摩尔折射率: 87.6233 cm^3
• 极化性: 32.45234 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7286491
• LogD (pH = 7.4): 1.7286555

Provided by Chembridge

• Log P: 1.78
• LOG S: -2.89
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0