N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide

• ChemBase编号: 455406
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(N2CCCC2)ccc(n1)OCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-16-12-15-6-2-3-7-17(15)27-16)20(25)14-26-19-9-8-18(21-22-19)24-10-4-5-11-24/h2-3,6-9,16H,4-5,10-14H2,1H3
• InChIKey: GCZNVBLDYLZQRN-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-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}acetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 16.532093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1823738
• LogD (pH = 7.4): 2.1829789
• Log P: 2.1829865
• 摩尔折射率: 104.0564 cm^3
• 极化性: 38.8163 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6