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

• ChemBase编号: 203485
• 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)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)C
• InChI: InChI=1S/C19H22ClNO6/c1-9(2)6-14(18(24)25)21-17(23)5-4-11-10(3)12-7-13(20)15(22)8-16(12)27-19(11)26/h7-9,14,22H,4-6H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: VONWFAKLVFMNPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259395
• PubChem CID: 5899663

理论计算性质

• Acid pKa: 3.6044822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1004212
• LogD (pH = 7.4): -1.4353025
• Log P: 3.065271
• 摩尔折射率: 98.8118 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: 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