3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase编号: 436001
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)CCN1OCCCC1)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c(=O)c2c1cccc2)CCN1CCCCO1
• InChI: InChI=1S/C16H20N4O3/c21-15(7-9-20-8-3-4-10-23-20)17-11-14-12-5-1-2-6-13(12)16(22)19-18-14/h1-2,5-6H,3-4,7-11H2,(H,17,21)(H,19,22)
• InChIKey: XHIONDYPLBXCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.034411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12372074
• LogD (pH = 7.4): -0.122975335
• Log P: -0.12287542
• 摩尔折射率: 85.4214 cm^3
• 极化性: 32.453686 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.1
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5