N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 784805
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(nco1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ocnc1C)C1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-11-16(27-10-21-11)17(24)20-8-12-7-14-15(22-18(12)26-2)9-23(19(14)25)13-5-3-4-6-13/h7,10,13H,3-6,8-9H2,1-2H3,(H,20,24)
• InChIKey: MTQOPKRXXXQTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.926417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46980304
• LogD (pH = 7.4): 0.4697938
• Log P: 0.4698053
• 摩尔折射率: 97.7613 cm^3
• 极化性: 36.493576 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5