N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 545815
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c22-11-14(7-13-5-6-25-12-13)8-19-17(23)10-21-18(24)16-4-2-1-3-15(16)9-20-21/h1-6,9,12,14,22H,7-8,10-11H2,(H,19,23)
• InChIKey: JWGRKQGSMPAUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.78929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3162776
• LogD (pH = 7.4): 1.3162776
• Log P: 1.3162776
• 摩尔折射率: 97.2536 cm^3
• 极化性: 36.153584 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7