2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 360419
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)Cn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H15N5O3/c25-19-15-4-2-1-3-13(15)10-21-23(19)11-18-20-12-22-24(18)14-5-6-16-17(9-14)27-8-7-26-16/h1-6,9-10,12H,7-8,11H2
• InChIKey: ZUSHHIAFYRBEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}phthalazin-1-one
• 别名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9234724
• LogD (pH = 7.4): 1.9236339
• Log P: 1.923636
• 摩尔折射率: 99.507 cm^3
• 极化性: 36.94264 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3