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

• ChemBase编号: 834138
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-4-5-17-14(2)20(28-18(17)8-13)21(27)22-10-15-6-7-25(12-15)16-9-19(26)24(3)23-11-16/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,22,27)
• InChIKey: VIRDHWZRCLPSAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6500809
• LogD (pH = 7.4): 1.6500814
• Log P: 1.6500814
• 摩尔折射率: 108.9671 cm^3
• 极化性: 40.864685 Å^3
• 极化表面积: 78.15 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: 2.1
• LOG S: -3.77
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4