N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 862048
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H19N5O4/c1-12(13-3-4-14-15(9-13)26-8-7-25-14)22(2)18(24)10-27-17-6-5-16-20-19-11-23(16)21-17/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: XIFSYVLNSCCUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.484652
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.90183216
• LogD (pH = 7.4): 0.9018801
• Log P: 0.90188074
• 摩尔折射率: 108.4555 cm^3
• 极化性: 36.586773 Å^3
• 极化表面积: 91.08 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: 0
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5