N-(5-aminopentyl)naphthalene-1-sulfonamide hydrochloride

• ChemBase编号: 78571
• 分子式: C15H21ClN2O2S
• 平均质量: 328.85744
• 单一同位素质量: 328.1012266
• SMILES: S(=O)(=O)(c1cccc2c1cccc2)NCCCCCN.Cl
• Canonical SMILES: NCCCCCNS(=O)(=O)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C15H20N2O2S.ClH/c16-11-4-1-5-12-17-20(18,19)15-10-6-8-13-7-2-3-9-14(13)15;/h2-3,6-10,17H,1,4-5,11-12,16H2;1H
• InChIKey: REUUWWVXTNSSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-aminopentyl)naphthalene-1-sulfonamide hydrochloride
• IUPAC传统名: N-(5-aminopentyl)naphthalene-1-sulfonamide hydrochloride
• 别名: N-(5-Aminopentyl)-1-naphthalenesulfonamide Hydrochloride; N-(5-Aminopentyl)naphthalene-1-sulphonamide hydrochloride

登记号

• CAS号: 35517-11-4
• MDL号: MFCD00078846
• PubChem SID: 162043334
• PubChem CID: 14196777

理论计算性质

• Acid pKa: 9.741965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0043789
• LogD (pH = 7.4): -0.5238493
• Log P: 1.404648
• 摩尔折射率: 81.6236 cm^3
• 极化性: 33.859287 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Crystalline Solid
• 熔点: 217-218°C

详细说明

Apollo Scientific Ltd - OR2050T

A calmodulin antagonist.

Toronto Research Chemicals - A620500

A calmodulin antagonist.

参考文献

• Hidaka, H., et al.: Proc. Nat. Acad. Sci. USA., 78, 4354 (1981)