(2R)-4-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase编号: 183460
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)7-15(19(23)24)20-18(22)12(4)25-13-5-6-14-11(3)8-17(21)26-16(14)9-13/h5-6,8-10,12,15H,7H2,1-4H3,(H,20,22)(H,23,24)/t12?,15-/m1/s1
• InChIKey: YRDDIMAXVMGUKA-WPZCJLIBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC传统名: (2R)-4-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

登记号

• PubChem SID: 164239370
• PubChem CID: 16395712

理论计算性质

• Acid pKa: 3.5001566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69789755
• LogD (pH = 7.4): -0.6859178
• Log P: 2.6894217
• 摩尔折射率: 93.8433 cm^3
• 极化性: 36.568947 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds