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

• ChemBase编号: 614747
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O4S/c1-16-20(13-27-25(30)23-3-2-10-33-23)19-8-9-28(14-18(19)12-26-16)24(29)7-5-17-4-6-21-22(11-17)32-15-31-21/h2-4,6,10-12H,5,7-9,13-15H2,1H3,(H,27,30)
• InChIKey: VIXBEWVUPHIAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5381172
• LogD (pH = 7.4): 2.7062626
• Log P: 2.708936
• 摩尔折射率: 125.1835 cm^3
• 极化性: 47.740807 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.53
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6