N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 558587
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1c(N2CC(CNC(=O)c3c4OCCc4ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N4O3/c1-22-17(24)9-15(11-21-22)23-7-5-13(12-23)10-20-19(25)16-4-2-3-14-6-8-26-18(14)16/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,20,25)
• InChIKey: FKARPACKDXRPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.181547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42633048
• LogD (pH = 7.4): 0.42633122
• Log P: 0.4263313
• 摩尔折射率: 99.9389 cm^3
• 极化性: 36.53668 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4