(2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanamide

• ChemBase编号: 216210
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)N[C@@H](C(=O)NCCCO)CC(C)C)C)C)C)C
• Canonical SMILES: OCCCNC(=O)[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)CC(C)C
• InChI: InChI=1S/C26H34N2O6/c1-13(2)10-19(25(31)27-8-7-9-29)28-21(30)12-18-16(5)23-20(34-26(18)32)11-14(3)22-15(4)17(6)33-24(22)23/h11,13,19,29H,7-10,12H2,1-6H3,(H,27,31)(H,28,30)/t19-/m1/s1
• InChIKey: AFXNEIWDAWZQNW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanamide
• IUPAC传统名: (2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanamide

登记号

• PubChem SID: 164272120
• PubChem CID: 16406636

理论计算性质

• Acid pKa: 12.500132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4923413
• LogD (pH = 7.4): 2.4923384
• Log P: 2.4923415
• 摩尔折射率: 129.3749 cm^3
• 极化性: 50.51196 Å^3
• 极化表面积: 117.87 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