N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-benzoxepine-4-carboxamide

• ChemBase编号: 849765
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1c(N2CC(CNC(=O)C3=Cc4c(OC=C3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H22N4O3/c1-24-20(26)11-18(13-23-24)25-8-6-15(14-25)12-22-21(27)17-7-9-28-19-5-3-2-4-16(19)10-17/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H,22,27)
• InChIKey: BALYZKGSSKFADR-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}-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-benzoxepine-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.337696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8256948
• LogD (pH = 7.4): 0.82569695
• Log P: 0.825697
• 摩尔折射率: 109.0936 cm^3
• 极化性: 40.076546 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: 0.37
• LOG S: -2.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4