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

• ChemBase编号: 552334
• 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)C2(C)CCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(C)CCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H30N4O3/c1-19(7-4-3-5-8-19)18(25)20-9-6-16-14-23(10-11-26-16)15-12-17(24)22(2)21-13-15/h12-13,16H,3-11,14H2,1-2H3,(H,20,25)
• InChIKey: UJCYXUHUARBDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.612538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1949303
• LogD (pH = 7.4): 1.1949321
• Log P: 1.1949321
• 摩尔折射率: 101.2587 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5