2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 714262
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1CSCCSC1
• Canonical SMILES: O=c1n(CCNC2CSCCSC2)ncc2c1cccc2
• InChI: InChI=1S/C15H19N3OS2/c19-15-14-4-2-1-3-12(14)9-17-18(15)6-5-16-13-10-20-7-8-21-11-13/h1-4,9,13,16H,5-8,10-11H2
• InChIKey: HATBFHIWABDEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(1,4-dithiepan-6-ylamino)ethyl]phthalazin-1-one
• 别名: 2-[2-(1,4-dithiepan-6-ylamino)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): -1.0468907
• LogD (pH = 7.4): 0.6036991
• Log P: 1.8027711
• 摩尔折射率: 92.158 cm^3
• 极化性: 34.799484 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: 1.15
• LOG S: -2.53
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4