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

• ChemBase编号: 429213
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)c2cscc2)Cc2c(c(CNC(=O)C3OCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCCO1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccsc1
• InChI: InChI=1S/C20H23N3O3S/c1-13-17(10-22-19(24)18-3-2-7-26-18)16-4-6-23(11-15(16)9-21-13)20(25)14-5-8-27-12-14/h5,8-9,12,18H,2-4,6-7,10-11H2,1H3,(H,22,24)
• InChIKey: YQZUXJODHHMFGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9471756
• LogD (pH = 7.4): 1.1153133
• Log P: 1.1179868
• 摩尔折射率: 104.0493 cm^3
• 极化性: 39.3372 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4