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

• ChemBase编号: 587506
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C28H31N3O5/c1-17-3-4-23-20(13-27(33)36-25(23)11-17)12-26(32)31-8-5-22-21(16-31)14-29-18(2)24(22)15-30-28(34)19-6-9-35-10-7-19/h3-4,11,13-14,19H,5-10,12,15-16H2,1-2H3,(H,30,34)
• InChIKey: CXESSGPWIZPBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-({3-methyl-7-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-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: 15.162263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2337548
• LogD (pH = 7.4): 1.4019185
• Log P: 1.4045923
• 摩尔折射率: 135.7785 cm^3
• 极化性: 51.68213 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: 1.54
• LOG S: -4.52
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5