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

• ChemBase编号: 658888
• 分子式: C29H27N3O3S
• 平均质量: 497.60798
• 单一同位素质量: 497.17731274
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C29H27N3O3S/c1-20-26(17-31-28(33)19-36-24-6-3-2-4-7-24)25-13-14-32(18-23(25)16-30-20)29(34)22-11-9-21(10-12-22)27-8-5-15-35-27/h2-12,15-16H,13-14,17-19H2,1H3,(H,31,33)
• InChIKey: AISHOPRMLLVAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(furan-2-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({7-[4-(furan-2-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[4-(2-furyl)benzoyl]-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: 14.86005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4220297
• LogD (pH = 7.4): 3.5901694
• Log P: 3.5928428
• 摩尔折射率: 143.1363 cm^3
• 极化性: 55.603462 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.02
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7