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

• ChemBase编号: 711059
• 分子式: C23H21N5O5
• 平均质量: 447.44334
• 单一同位素质量: 447.1542688
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1Cc3c(c(CNC(=O)c4c(occ4)C)c(nc3)C)CC1)cc2)[O-]
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C2)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C23H21N5O5/c1-13-19(11-25-22(29)17-6-8-32-14(17)2)18-5-7-27(12-16(18)10-24-13)23(30)15-3-4-21-20(9-15)26-33-28(21)31/h3-4,6,8-10H,5,7,11-12H2,1-2H3,(H,25,29)
• InChIKey: ZSIIVYJHULLQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-5-{[(2-methylfuran-3-yl)formamido]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-methylfuran-3-yl)formamido]methyl}-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: 2-methyl-N-({3-methyl-7-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.395634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2903106
• LogD (pH = 7.4): -0.11891523
• Log P: -0.1162
• 摩尔折射率: 141.4167 cm^3
• 极化性: 44.514603 Å^3
• 极化表面积: 128.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.95
• 极化表面积: 128.41 Å^2
• 可自由旋转的化学键: 4