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

• ChemBase编号: 403064
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)c2cc(ccc2)C)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C25H27N3O4/c1-16-5-4-6-18(11-16)25(30)28-10-9-21-19(14-28)12-26-17(2)22(21)13-27-24(29)23-8-7-20(32-23)15-31-3/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,27,29)
• InChIKey: AYXVALOHRQTYFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9467397
• LogD (pH = 7.4): 2.11486
• Log P: 2.117533
• 摩尔折射率: 122.751 cm^3
• 极化性: 45.69768 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.95
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5