(2S)-5-(carbamoylamino)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase编号: 199646
• 分子式: C22H25N3O7
• 平均质量: 443.4498
• 单一同位素质量: 443.16925016
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H25N3O7/c1-11-10-31-17-9-18-15(8-14(11)17)12(2)13(21(29)32-18)5-6-19(26)25-16(20(27)28)4-3-7-24-22(23)30/h8-10,16H,3-7H2,1-2H3,(H,25,26)(H,27,28)(H3,23,24,30)/t16-/m0/s1
• InChIKey: FIPJAFAZQCIJAX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

登记号

• PubChem SID: 164255556
• PubChem CID: 1804222

理论计算性质

• Acid pKa: 3.478339
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.92047465
• LogD (pH = 7.4): -2.2896967
• Log P: 1.0920578
• 摩尔折射率: 113.0665 cm^3
• 极化性: 44.3988 Å^3
• 极化表面积: 160.96 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