N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 378460
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(CN(Cc3cc4c(c(c3)OC)OCO4)CC2)cnc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O6/c1-16-21(11-28-26(30)22-5-4-19(35-22)14-31-2)20-6-7-29(13-18(20)10-27-16)12-17-8-23(32-3)25-24(9-17)33-15-34-25/h4-5,8-10H,6-7,11-15H2,1-3H3,(H,28,30)
• InChIKey: KIMRCCMZDYMFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 13.055606
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.31546026
• LogD (pH = 7.4): 1.3718207
• Log P: 1.7130781
• 摩尔折射率: 129.6108 cm^3
• 极化性: 49.40158 Å^3
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 6