N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 578237
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc(cc(c1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccc(=O)n(n1)C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C19H25N3O5/c1-13(12-25-3)22(19(24)17-6-7-18(23)21(2)20-17)11-14-8-15(26-4)10-16(9-14)27-5/h6-10,13H,11-12H2,1-5H3
• InChIKey: HSZFOCPMYKMZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3055122
• LogD (pH = 7.4): 1.3055122
• Log P: 1.3055122
• 摩尔折射率: 101.7459 cm^3
• 极化性: 38.53152 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8