N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 631667
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-13-16-4-2-3-5-17(16)19(25)22(21-13)10-18(24)20-9-15(11-23)8-14-6-7-26-12-14/h2-7,12,15,23H,8-11H2,1H3,(H,20,24)
• InChIKey: UMTWMNFXHOGAKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1614228
• LogD (pH = 7.4): 1.1614228
• Log P: 1.1614228
• 摩尔折射率: 101.0724 cm^3
• 极化性: 37.986317 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: 0.81
• LOG S: -2.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7