N-butyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 760576
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C21H25N3O2S/c1-4-5-11-23(13-19-15(2)10-12-27-19)20(25)14-24-21(26)18-9-7-6-8-17(18)16(3)22-24/h6-10,12H,4-5,11,13-14H2,1-3H3
• InChIKey: OXURZQOYBBQZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-butyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.561155
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.651778
• LogD (pH = 7.4): 3.651778
• Log P: 3.651778
• 摩尔折射率: 109.0105 cm^3
• 极化性: 40.93556 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7