6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 593822
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1n(c(=O)ccc1c1c2OC(Cc2ccc1)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C14H15N3O2/c1-17-13(18)6-5-12(16-17)11-4-2-3-9-7-10(8-15)19-14(9)11/h2-6,10H,7-8,15H2,1H3
• InChIKey: JKLWRMWKJHHLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridazin-3-one
• 别名: 6-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2369318
• LogD (pH = 7.4): -1.1516017
• Log P: 0.72855914
• 摩尔折射率: 72.9929 cm^3
• 极化性: 27.411911 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -1.89
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 2