3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase编号: 195992
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CCC)C)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-8-9-16(23-21(26)29-22(5,6)7)20(25)27-17-11-10-15-12(2)13(3)19(24)28-18(15)14(17)4/h10-11,16H,8-9H2,1-7H3,(H,23,26)
• InChIKey: NSVQMDHNZDUTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC传统名: 3,4,8-trimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

登记号

• PubChem SID: 164251902
• PubChem CID: 3730270

理论计算性质

• Acid pKa: 13.0345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.70281
• LogD (pH = 7.4): 4.702809
• Log P: 4.70281
• 摩尔折射率: 108.2129 cm^3
• 极化性: 42.237736 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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