2-{2-[(thiolan-3-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 697473
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1CCSC1
• Canonical SMILES: O=c1n(CCNC2CSCC2)ncc2c1cccc2
• InChI: InChI=1S/C14H17N3OS/c18-14-13-4-2-1-3-11(13)9-16-17(14)7-6-15-12-5-8-19-10-12/h1-4,9,12,15H,5-8,10H2
• InChIKey: RCXVQUPIVFZBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(thiolan-3-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(thiolan-3-ylamino)ethyl]phthalazin-1-one
• 别名: 2-[2-(tetrahydro-3-thienylamino)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5110509
• LogD (pH = 7.4): 0.016440887
• Log P: 1.4859546
• 摩尔折射率: 79.5403 cm^3
• 极化性: 29.89495 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4