2-methyl-5-(2-{2-[(oxan-4-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 556663
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(N2CC(OCC2)CCNC2CCOCC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNC1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-19-16(21)10-14(11-18-19)20-6-9-23-15(12-20)2-5-17-13-3-7-22-8-4-13/h10-11,13,15,17H,2-9,12H2,1H3
• InChIKey: AGSMKIPWNJPJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{2-[(oxan-4-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{2-[2-(oxan-4-ylamino)ethyl]morpholin-4-yl}pyridazin-3-one
• 别名: 2-methyl-5-{2-[2-(tetrahydro-2H-pyran-4-ylamino)ethyl]-4-morpholinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1332526
• LogD (pH = 7.4): -3.734057
• Log P: -0.8996645
• 摩尔折射率: 89.3618 cm^3
• 极化性: 33.786797 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.62
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5