N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 339900
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H26FN3O5/c1-15-20(12-28-24(30)23-7-5-18(34-23)14-32-2)19-8-9-29(13-17(19)11-27-15)25(31)16-4-6-22(33-3)21(26)10-16/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,28,30)
• InChIKey: ARJOHARWPAIMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.418349
• LogD (pH = 7.4): 1.5864693
• Log P: 1.5891422
• 摩尔折射率: 124.3894 cm^3
• 极化性: 46.193325 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: 1.87
• LOG S: -5.58
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5