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

• ChemBase编号: 526965
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CC2CCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(CC1CCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O3/c1-21-18(24)11-15(12-20-21)22-8-9-25-16(13-22)6-7-19-17(23)10-14-4-2-3-5-14/h11-12,14,16H,2-10,13H2,1H3,(H,19,23)
• InChIKey: JBROAEQQFRCRMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38294938
• LogD (pH = 7.4): 0.38295057
• Log P: 0.3829506
• 摩尔折射率: 96.7318 cm^3
• 极化性: 36.46371 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6