N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide

• ChemBase编号: 4675
• 分子式: C21H21N3O5S
• 平均质量: 427.47354
• 单一同位素质量: 427.12019179
• SMILES: c12c(cccc1ccc(c2)C(=N)N)NC(=O)c1cccc(c1)S(=O)(=O)OCCCO
• Canonical SMILES: OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N
• InChI: InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
• InChIKey: PXERBGNIBOFZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide
• IUPAC传统名: N-(7-carbamimidoylnaphthalen-1-yl)-3-(3-hydroxypropoxysulfonyl)benzamide
• 别名: 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE

登记号

• PubChem SID: 160968107; 99443493
• PubChem CID: 11304895

理论计算性质

JChem

• Acid pKa: 10.8627405
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5113857
• LogD (pH = 7.4): -0.49056435
• Log P: 1.354152
• 摩尔折射率: 125.9767 cm^3
• 极化性: 45.10104 Å^3
• 极化表面积: 142.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -4.33
• 溶解度: 1.98e-02 g/l

详细说明

DrugBank - DB07022

Drug information: experimental