methyl (2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate

• ChemBase编号: 224391
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H25NO6/c1-10(2)18(22(26)27-6)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-21(16)25/h7,9-10,18H,8H2,1-6H3,(H,23,24)/t18-/m0/s1
• InChIKey: KVGKLHUQHTVYAS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoate

登记号

• PubChem SID: 164280301
• PubChem CID: 51052345

理论计算性质

• Acid pKa: 12.053489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2854679
• LogD (pH = 7.4): 3.2854595
• Log P: 3.285468
• 摩尔折射率: 106.4397 cm^3
• 极化性: 42.163612 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 6
• 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