N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 744691
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(C(=O)NCCOC23CC4(CC(C2)(CC(C3)C4)C)C)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H29N3O3/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)26-7-6-21-17(25)15-4-5-16(24)23(3)22-15/h4-5,14H,6-13H2,1-3H3,(H,21,25)
• InChIKey: PBBNLDDOIZJBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.403702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9476311
• LogD (pH = 7.4): 1.9476311
• Log P: 1.9476312
• 摩尔折射率: 99.4584 cm^3
• 极化性: 38.265697 Å^3
• 极化表面积: 71.0 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: 2.39
• LOG S: -5.78
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5