ethyl 5-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 391735
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H24N4O4/c1-3-25-18(24)16-6-5-15(26-16)13-22-17(23)11-14(12-19-22)21-8-4-7-20(2)9-10-21/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: AVBHSZPOHRZCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl}furan-2-carboxylate
• 别名: ethyl 5-{[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]methyl}-2-furoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5553737
• LogD (pH = 7.4): -0.9058446
• Log P: 0.5744115
• 摩尔折射率: 99.1222 cm^3
• 极化性: 36.67404 Å^3
• 极化表面积: 78.59 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.7
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 6