N-{[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 722989
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C26H26N4O5/c1-15-20(12-28-25(31)16-6-7-22-23(10-16)34-14-33-22)18-8-9-30(13-17(18)11-27-15)26(32)24-19-4-2-3-5-21(19)35-29-24/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H,28,31)
• InChIKey: XYGVMWUHJUQYAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.167271
• LogD (pH = 7.4): 2.3353913
• Log P: 2.3380642
• 摩尔折射率: 128.2249 cm^3
• 极化性: 47.68999 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.73
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 4