(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 486925
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C18H19N3O2/c1-21(12-15-10-13-4-2-3-5-17(13)23-15)11-14-6-7-18(22-14)16-8-9-19-20-16/h2-9,15H,10-12H2,1H3,(H,19,20)
• InChIKey: BVTJZZZPXUIYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)methyl{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 13.2072935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21735336
• LogD (pH = 7.4): 1.9859736
• Log P: 2.975855
• 摩尔折射率: 88.8527 cm^3
• 极化性: 35.16855 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.07
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5