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

• ChemBase编号: 338640
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(COc1ccccc1)C
• Canonical SMILES: CC(COc1ccccc1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-15(14-24-17-8-3-2-4-9-17)20-11-12-22-19(23)18-10-6-5-7-16(18)13-21-22/h2-10,13,15,20H,11-12,14H2,1H3
• InChIKey: OZHQJGAJIGVSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(1-phenoxypropan-2-yl)amino]ethyl}phthalazin-1-one
• 别名: 2-{2-[(1-methyl-2-phenoxyethyl)amino]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031356514
• LogD (pH = 7.4): 1.5540597
• Log P: 2.9097862
• 摩尔折射率: 94.7696 cm^3
• 极化性: 35.99316 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7