3-cyclopentyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 583292
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCC2CCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCC1CCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H30N4O3/c1-22-19(25)12-16(13-21-22)23-10-11-26-17(14-23)8-9-20-18(24)7-6-15-4-2-3-5-15/h12-13,15,17H,2-11,14H2,1H3,(H,20,24)
• InChIKey: BJIOWXFORAQQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 3-cyclopentyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 3-cyclopentyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.718668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8275181
• LogD (pH = 7.4): 0.82751924
• Log P: 0.82751924
• 摩尔折射率: 101.3328 cm^3
• 极化性: 38.298416 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7