N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 391970
• 分子式: C18H14N4O3S2
• 平均质量: 398.45876
• 单一同位素质量: 398.05073233
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O3S2/c23-15-11-4-1-2-5-12(11)18(25)22(21-15)8-7-19-16(24)13-10-27-17(20-13)14-6-3-9-26-14/h1-6,9-10H,7-8H2,(H,19,24)(H,21,23)
• InChIKey: WBGMCSKZJBPPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.728294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.06164
• LogD (pH = 7.4): 2.0616398
• Log P: 2.06164
• 摩尔折射率: 112.4035 cm^3
• 极化性: 38.227055 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.78
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5