N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 637910
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2Oc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H26N4O3/c1-24-20(26)12-17(14-23-24)25-10-8-15(9-11-25)13-22-21(27)19-7-6-16-4-2-3-5-18(16)28-19/h2-5,12,14-15,19H,6-11,13H2,1H3,(H,22,27)
• InChIKey: AYVVOIHEQHONCC-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)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.954887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3062673
• LogD (pH = 7.4): 1.3062686
• Log P: 1.3062686
• 摩尔折射率: 107.8134 cm^3
• 极化性: 40.49461 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: 1.73
• LOG S: -3.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4