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

• ChemBase编号: 444118
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c(=O)cc(N2CC(OCC2)CCN)cn1)Cc1onc(c1)CC
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1onc(c1)CC
• InChI: InChI=1S/C16H23N5O3/c1-2-12-7-15(24-19-12)11-21-16(22)8-13(9-18-21)20-5-6-23-14(10-20)3-4-17/h7-9,14H,2-6,10-11,17H2,1H3
• InChIKey: DLMAHXQDIWAZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4747214
• LogD (pH = 7.4): -3.006197
• Log P: -0.45250538
• 摩尔折射率: 91.2622 cm^3
• 极化性: 33.82021 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.9
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6