3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 496260
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1c(N2CC(OCC2)CCNC(=O)NCc2occc2)cnn(c1=O)C
• Canonical SMILES: O=C(NCc1ccco1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O4/c1-21-16(23)9-13(10-20-21)22-6-8-26-15(12-22)4-5-18-17(24)19-11-14-3-2-7-25-14/h2-3,7,9-10,15H,4-6,8,11-12H2,1H3,(H2,18,19,24)
• InChIKey: HFKQPBIQDJQEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N-(2-furylmethyl)-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.36526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7997352
• LogD (pH = 7.4): -0.7997342
• Log P: -0.7997341
• 摩尔折射率: 96.1324 cm^3
• 极化性: 35.64645 Å^3
• 极化表面积: 99.41 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.18
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 6