N-({7-[(6-chloro-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: 709211
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)cnc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-15-20(10-28-25(30)22-4-3-18(34-22)13-31-2)19-5-6-29(12-17(19)9-27-15)11-16-7-23-24(8-21(16)26)33-14-32-23/h3-4,7-9H,5-6,10-14H2,1-2H3,(H,28,30)
• InChIKey: HJKCMUFZPSPSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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: 12.779885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49101812
• LogD (pH = 7.4): 2.1581936
• Log P: 2.4747941
• 摩尔折射率: 127.9524 cm^3
• 极化性: 48.768528 Å^3
• 极化表面积: 86.06 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: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 6