sodium [(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanyl]sulfonate

• ChemBase编号: 185066
• 分子式: C14H17N2NaO5S2
• 平均质量: 380.41495
• 单一同位素质量: 380.04765794
• SMILES: S(=O)(=O)([O-])SCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC.[Na+]
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCSS(=O)(=O)[O-])c[nH]2.[Na+]
• InChI: InChI=1S/C14H18N2O5S2.Na/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20;/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
• InChIKey: AYHPKMTVRIIDCW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium [(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanyl]sulfonate
• IUPAC传统名: sodium (2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanylsulfonate

登记号

• PubChem SID: 164240976
• PubChem CID: 23704768

理论计算性质

• Acid pKa: -1.0050013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2590725
• LogD (pH = 7.4): -1.2590913
• Log P: -0.12916261
• 摩尔折射率: 88.0505 cm^3
• 极化性: 36.10304 Å^3
• 极化表面积: 111.32 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: Na+
• 分类: Rare Derivatives of Natural Compounds