N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 819001
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N3O3S/c23-18(17-8-7-16(26-17)15-6-3-11-25-15)20-9-10-22-19(24)14-5-2-1-4-13(14)12-21-22/h1-2,4-5,7-8,12,15H,3,6,9-11H2,(H,20,23)
• InChIKey: YTKCBBWGYKJVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4762642
• LogD (pH = 7.4): 2.4762642
• Log P: 2.4762642
• 摩尔折射率: 100.5906 cm^3
• 极化性: 37.147327 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5