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

• ChemBase编号: 389636
• 分子式: C23H21N5O4S
• 平均质量: 463.50894
• 单一同位素质量: 463.13142518
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC1)cc2)[O-]
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C23H21N5O4S/c1-14-19(11-25-22(29)8-15-5-7-33-13-15)18-4-6-27(12-17(18)10-24-14)23(30)16-2-3-21-20(9-16)26-32-28(21)31/h2-3,5,7,9-10,13H,4,6,8,11-12H2,1H3,(H,25,29)
• InChIKey: FTGMCMUPSIJTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-5-{[2-(thiophen-3-yl)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-(thiophen-3-yl)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-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.835234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29537073
• LogD (pH = 7.4): 0.46678445
• Log P: 0.4695
• 摩尔折射率: 144.9108 cm^3
• 极化性: 46.568344 Å^3
• 极化表面积: 115.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.0
• 极化表面积: 115.27 Å^2
• 可自由旋转的化学键: 5