2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 703921
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C13H19N3O3/c1-3-11-9-19-7-6-15(11)13(18)8-16-12(17)5-4-10(2)14-16/h4-5,11H,3,6-9H2,1-2H3/t11-/m0/s1
• InChIKey: FKDGWPQXLMXNPJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.538464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23423178
• LogD (pH = 7.4): -0.23423176
• Log P: -0.23423176
• 摩尔折射率: 71.0516 cm^3
• 极化性: 26.86473 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.12
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3