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

• ChemBase编号: 504501
• 分子式: C25H23N3O5S
• 平均质量: 477.53222
• 单一同位素质量: 477.13584185
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H23N3O5S/c1-14-19(11-27-24(30)16-3-4-20-21(9-16)33-13-32-20)18-7-8-28(12-17(18)10-26-14)25(31)23-6-5-22(34-23)15(2)29/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,27,30)
• InChIKey: YPXUVUSNERNQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(5-acetyl-2-thienyl)carbonyl]-3-methyl-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: 14.296526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8034946
• LogD (pH = 7.4): 1.9716159
• Log P: 1.9742888
• 摩尔折射率: 126.718 cm^3
• 极化性: 47.638027 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: 1.93
• LOG S: -5.38
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5