N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 737362
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-14(3)26-18(21-12)9-6-10-20-17(24)11-23-19(25)16-8-5-4-7-15(16)13(2)22-23/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,24)
• InChIKey: HIIGKJUEPCFEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.898228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.711527
• LogD (pH = 7.4): 1.7127485
• Log P: 1.7127641
• 摩尔折射率: 101.9467 cm^3
• 极化性: 38.163692 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6