N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide

• ChemBase编号: 4864
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12ccc(cc1c(ccc2)NC(=O)c1cccc(c1C)O)C(=N)N
• Canonical SMILES: O=C(c1cccc(c1C)O)Nc1cccc2c1cc(cc2)C(=N)N
• InChI: InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)
• InChIKey: NNGZRCYXFBHMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide
• 别名: N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE

登记号

• PubChem SID: 160968296; 99443683
• PubChem CID: 6852140

理论计算性质

JChem

• Acid pKa: 9.22615
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.77922034
• LogD (pH = 7.4): 1.2130103
• Log P: 2.7612572
• 摩尔折射率: 106.7363 cm^3
• 极化性: 36.52087 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -4.15
• 溶解度: 2.27e-02 g/l

详细说明

DrugBank - DB07212

Drug information: experimental