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

• ChemBase编号: 565633
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H29N3O5/c1-17-22(14-28-25(30)23-10-9-20(34-23)16-32-2)21-11-12-29(15-19(21)13-27-17)26(31)24(33-3)18-7-5-4-6-8-18/h4-10,13,24H,11-12,14-16H2,1-3H3,(H,28,30)
• InChIKey: SSMNXKMDOJJHEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.08
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.74

JChem

• 摩尔折射率: 127.8506 cm^3
• 极化性: 48.530197 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.785324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.341431
• LogD (pH = 7.4): 1.5095717
• Log P: 1.512245