N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide

• ChemBase编号: 407573
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H19N5O2S/c1-12-19-20-16-7-8-17(21-23(12)16)26-11-18(24)22(2)10-14-9-13-5-3-4-6-15(13)25-14/h3-8,14H,9-11H2,1-2H3
• InChIKey: YINWSRGFEFNLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5890244
• 摩尔折射率: 112.8827 cm^3
• 极化性: 38.161495 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.797455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5888251
• LogD (pH = 7.4): 1.5890219

Provided by Chembridge

• Log P: 2.25
• LOG S: -4.17
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0