5-acetyl-N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 330164
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)C3Oc4c(OC3)cccc4)CC2)cnc1C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C26H25N3O5S/c1-15-20(11-28-25(31)17-9-24(16(2)30)35-14-17)19-7-8-29(12-18(19)10-27-15)26(32)23-13-33-21-5-3-4-6-22(21)34-23/h3-6,9-10,14,23H,7-8,11-13H2,1-2H3,(H,28,31)
• InChIKey: RMNLNBIQZQVXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[7-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.639599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.593289
• LogD (pH = 7.4): 1.7614294
• Log P: 1.7641052
• 摩尔折射率: 130.6981 cm^3
• 极化性: 49.67876 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.17
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5