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

• ChemBase编号: 455844
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1oc(cc1)COC)OC)CC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H21N3O5/c1-4-21-9-14-13(18(21)23)7-11(17(20-14)25-3)8-19-16(22)15-6-5-12(26-15)10-24-2/h5-7H,4,8-10H2,1-3H3,(H,19,22)
• InChIKey: QQFBPNFWQCCMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33467126
• LogD (pH = 7.4): 0.3346729
• Log P: 0.3346732
• 摩尔折射率: 94.7538 cm^3
• 极化性: 35.19317 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.23
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7