N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 755278
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O3/c1-22-16(24)8-13(10-20-22)23-7-6-12(11-23)9-19-18(25)17-14-4-2-3-5-15(14)26-21-17/h8,10,12H,2-7,9,11H2,1H3,(H,19,25)
• InChIKey: NOTHDFLGCNTRJI-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}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.501418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51085716
• LogD (pH = 7.4): 0.5108546
• Log P: 0.51085764
• 摩尔折射率: 98.7498 cm^3
• 极化性: 35.51576 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4