N-{[7-(2,2-diphenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 326776
• 分子式: C30H29N3O2S
• 平均质量: 495.63516
• 单一同位素质量: 495.19804818
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H29N3O2S/c1-21-27(18-32-28(34)16-22-13-15-36-20-22)26-12-14-33(19-25(26)17-31-21)30(35)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,13,15,17,20,29H,12,14,16,18-19H2,1H3,(H,32,34)
• InChIKey: PSYVQSXTTSKPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-diphenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(2,2-diphenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(diphenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9915695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9948134
• LogD (pH = 7.4): 4.1629763
• Log P: 4.16565
• 摩尔折射率: 143.7524 cm^3
• 极化性: 55.03251 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7