5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride

• ChemBase编号: 183571
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(/C=N/c2ccc(cc2)OCCCCC)c(c(ncc1CO)C)O.Cl
• Canonical SMILES: CCCCCOc1ccc(cc1)/N=C/c1c(CO)cnc(c1O)C.Cl
• InChI: InChI=1S/C19H24N2O3.ClH/c1-3-4-5-10-24-17-8-6-16(7-9-17)21-12-18-15(13-22)11-20-14(2)19(18)23;/h6-9,11-12,22-23H,3-5,10,13H2,1-2H3;1H/b21-12+
• InChIKey: NRQHUXVLDVKPGN-BFVDCFMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride

登记号

• PubChem SID: 164239481
• PubChem CID: 52993316

理论计算性质

• Acid pKa: 8.402409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0366883
• LogD (pH = 7.4): 3.2552986
• Log P: 3.3010857
• 摩尔折射率: 97.5568 cm^3
• 极化性: 36.27154 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Chain/King Tautomers in DMSO
• 分类: Rare Derivatives of Natural Compounds