5-(6-methyl-5-{[2-(phenylsulfanyl)acetamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 754200
• 分子式: C25H23N5O4S
• 平均质量: 489.54622
• 单一同位素质量: 489.14707524
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1Cc3c(c(CNC(=O)CSc4ccccc4)c(nc3)C)CC1)cc2)[O-]
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)no[n+]2[O-])CSc1ccccc1
• InChI: InChI=1S/C25H23N5O4S/c1-16-21(13-27-24(31)15-35-19-5-3-2-4-6-19)20-9-10-29(14-18(20)12-26-16)25(32)17-7-8-23-22(11-17)28-34-30(23)33/h2-8,11-12H,9-10,13-15H2,1H3,(H,27,31)
• InChIKey: DLQDQVIXRZRSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-5-{[2-(phenylsulfanyl)acetamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-(6-methyl-5-{[2-(phenylsulfanyl)acetamido]methyl}-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-({3-methyl-7-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.806628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8696712
• LogD (pH = 7.4): 1.0410844
• Log P: 1.0438
• 摩尔折射率: 155.4885 cm^3
• 极化性: 50.92496 Å^3
• 极化表面积: 115.27 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: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.18
• 极化表面积: 115.27 Å^2
• 可自由旋转的化学键: 6