5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 314122
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(Cn2c(=O)cc(N3CC(OCC3)CCN)cn2)c(onc1C)C
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H23N5O3/c1-11-15(12(2)24-19-11)10-21-16(22)7-13(8-18-21)20-5-6-23-14(9-20)3-4-17/h7-8,14H,3-6,9-10,17H2,1-2H3
• InChIKey: PLFQXPNNGNDLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(3,5-dimethylisoxazol-4-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8957353
• LogD (pH = 7.4): -3.4271731
• Log P: -0.87348104
• 摩尔折射率: 91.9075 cm^3
• 极化性: 33.74553 Å^3
• 极化表面积: 97.19 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: 1
• Log P: -0.53
• LOG S: -2.49
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5