2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 505570
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(onc1C)C)NC(=O)Cn1c(=O)cc(cn1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(Cc1ccccc1)C)Nc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O3/c1-13-19(14(2)27-22-13)21-17(25)12-24-18(26)9-16(10-20-24)23(3)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,25)
• InChIKey: NZWANVAGMZSJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.704334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93454444
• LogD (pH = 7.4): 0.9343555
• Log P: 0.9345616
• 摩尔折射率: 104.7095 cm^3
• 极化性: 37.50276 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.93
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6