6-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 716708
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H16N2O2/c1-11-7-13-8-12(4-5-16(13)21-11)9-19-10-15-14(17(19)20)3-2-6-18-15/h2-6,8,11H,7,9-10H2,1H3
• InChIKey: OPVAXIOVVGNRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.96862
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.908945
• LogD (pH = 7.4): 1.9095229
• Log P: 1.9095304
• 摩尔折射率: 79.6095 cm^3
• 极化性: 30.19697 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2