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

• ChemBase编号: 755070
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(=O)n(ncc2c1cccc2)CCNCC1(O)CNCCOC1
• Canonical SMILES: O=c1n(CCNCC2(O)CNCCOC2)ncc2c1cccc2
• InChI: InChI=1S/C16H22N4O3/c21-15-14-4-2-1-3-13(14)9-19-20(15)7-5-17-10-16(22)11-18-6-8-23-12-16/h1-4,9,17-18,22H,5-8,10-12H2
• InChIKey: FJXCFXRGCMDAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)phthalazin-1-one
• 别名: 2-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.301673
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.129106
• LogD (pH = 7.4): -2.509353
• Log P: -0.4403085
• 摩尔折射率: 87.4496 cm^3
• 极化性: 33.377213 Å^3
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.9
• LOG S: -1.75
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5