N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 768569
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O3/c1-11-14(13-5-6-20-7-12(13)8-21-11)9-22-19(24)15-10-25-17-4-2-3-16(23)18(15)17/h8,10,20H,2-7,9H2,1H3,(H,22,24)
• InChIKey: RROXJXQUOHMXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.286296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5326545
• LogD (pH = 7.4): -1.0004121
• Log P: 0.4961884
• 摩尔折射率: 94.4515 cm^3
• 极化性: 35.28317 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -1.95
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3