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

• ChemBase编号: 569167
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H33N3O3S/c1-18-23(15-28-24(30)17-33-21-7-5-4-6-8-21)22-9-11-29(16-20(22)14-27-18)25(31)19-10-12-32-26(2,3)13-19/h4-8,14,19H,9-13,15-17H2,1-3H3,(H,28,30)
• InChIKey: UPQSQUHEIJECEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-dimethyloxane-4-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(2,2-dimethyloxane-4-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.05531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.978516
• LogD (pH = 7.4): 2.14668
• Log P: 2.1493537
• 摩尔折射率: 132.7464 cm^3
• 极化性: 51.258022 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: 1.25
• LOG S: -5.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6