(2S,3R)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase编号: 206967
• 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)OC)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl)C
• InChI: InChI=1S/C19H22ClNO6/c1-5-9(2)17(18(23)24)21-16(22)7-12-10(3)11-6-13(20)15(26-4)8-14(11)27-19(12)25/h6,8-9,17H,5,7H2,1-4H3,(H,21,22)(H,23,24)/t9-,17+/m1/s1
• InChIKey: JXQBCWZYYPNBGQ-XLFHBGCDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164262877
• PubChem CID: 1777692

理论计算性质

• Acid pKa: 3.4154727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77177465
• LogD (pH = 7.4): -0.5544035
• Log P: 2.84455
• 摩尔折射率: 98.6161 cm^3
• 极化性: 38.509678 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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