N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 437533
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-23(10-8-16-6-4-3-5-7-16)18-12-19(26)25(21-13-18)15-20(27)24(2)14-17-9-11-28-22-17/h3-7,9,11-13H,8,10,14-15H2,1-2H3
• InChIKey: SXQRKJMOZWQNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1(6H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.586988
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9043437
• LogD (pH = 7.4): 0.90434396
• Log P: 0.90434396
• 摩尔折射率: 107.152 cm^3
• 极化性: 39.424644 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 8