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

• ChemBase编号: 620250
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)Cc2c(c(CNC(=O)C3CCOCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-21-28(19-32-30(35)25-12-15-36-16-13-25)27-11-14-33(20-26(27)18-31-21)29(34)17-22-7-9-24(10-8-22)23-5-3-2-4-6-23/h2-10,18,25H,11-17,19-20H2,1H3,(H,32,35)
• InChIKey: DJPQYKVGGUTMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(4-phenylphenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(4-phenylphenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)oxane-4-carboxamide
• 别名: N-{[7-(4-biphenylylacetyl)-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: 15.175942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7714717
• LogD (pH = 7.4): 2.9396355
• Log P: 2.9423091
• 摩尔折射率: 141.1421 cm^3
• 极化性: 55.488358 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6