N-[3-(3,4-diethoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 775472
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(C(=O)NCCCc2cc(c(cc2)OCC)OCC)ccc(=O)n1C
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2ccc(=O)n(n2)C)ccc1OCC
• InChI: InChI=1S/C19H25N3O4/c1-4-25-16-10-8-14(13-17(16)26-5-2)7-6-12-20-19(24)15-9-11-18(23)22(3)21-15/h8-11,13H,4-7,12H2,1-3H3,(H,20,24)
• InChIKey: KDUNZSDFDZZJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-diethoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-diethoxyphenyl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[3-(3,4-diethoxyphenyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.640254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1590824
• LogD (pH = 7.4): 2.1590824
• Log P: 2.1590824
• 摩尔折射率: 100.2401 cm^3
• 极化性: 37.81575 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 9