6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase编号: 204237
• 分子式: C19H22ClNO6
• 平均质量: 395.83408
• 单一同位素质量: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C19H22ClNO6/c1-11-12(6-7-17(23)21-8-4-2-3-5-18(24)25)19(26)27-16-10-15(22)14(20)9-13(11)16/h9-10,22H,2-8H2,1H3,(H,21,23)(H,24,25)
• InChIKey: WLLYVHHKZLABHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC传统名: 6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

登记号

• PubChem SID: 164260147
• PubChem CID: 6141491

理论计算性质

• Acid pKa: 4.46422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5167301
• LogD (pH = 7.4): -1.3338481
• Log P: 2.6572077
• 摩尔折射率: 99.3007 cm^3
• 极化性: 38.441143 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds