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

• ChemBase编号: 597993
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c1-20-27(18-31-28(33)23-12-15-35-16-13-23)26-11-14-32(19-25(26)17-30-20)29(34)24-9-7-22(8-10-24)21-5-3-2-4-6-21/h2-10,17,23H,11-16,18-19H2,1H3,(H,31,33)
• InChIKey: HWWYPQDSENWEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-phenylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(4-phenylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-(4-biphenylylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0544195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7913303
• LogD (pH = 7.4): 2.9594705
• Log P: 2.962144
• 摩尔折射率: 137.0907 cm^3
• 极化性: 53.4251 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5