2-(2-oxo-2-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 494691
• 分子式: C32H31N5O3
• 平均质量: 533.62024
• 单一同位素质量: 533.24268988
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1CCC(n2c(nc3c2cccc3)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C32H31N5O3/c38-29(21-36-32(39)25-12-5-4-11-24(25)30(34-36)22-9-2-1-3-10-22)35-18-16-23(17-19-35)37-27-14-7-6-13-26(27)33-31(37)28-15-8-20-40-28/h1-7,9-14,23,28H,8,15-21H2
• InChIKey: BQDOBEAEWBLABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-oxo-2-{4-[2-(oxolan-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethyl)-4-phenylphthalazin-1-one
• 别名: 2-(2-oxo-2-{4-[2-(tetrahydro-2-furanyl)-1H-benzimidazol-1-yl]-1-piperidinyl}ethyl)-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.6129675
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9256601
• LogD (pH = 7.4): 3.9647977
• Log P: 3.9653223
• 摩尔折射率: 152.2745 cm^3
• 极化性: 59.17554 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -7.24
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5