1-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 314221
• 分子式: C18H19N5O5
• 平均质量: 385.37396
• 单一同位素质量: 385.13861873
• SMILES: c1(nnn(c1)CCn1[nH]c(=O)ccc1=O)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nnn(c1)CCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H19N5O5/c1-26-14-10-16-15(27-7-2-8-28-16)9-12(14)13-11-22(21-19-13)5-6-23-18(25)4-3-17(24)20-23/h3-4,9-11H,2,5-8H2,1H3,(H,20,24)
• InChIKey: YLWYYVAEAVFSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3-triazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.929282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.30690214
• LogD (pH = 7.4): 0.3057817
• Log P: 0.30691725
• 摩尔折射率: 109.9477 cm^3
• 极化性: 38.44498 Å^3
• 极化表面积: 107.81 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.08
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5