5-(carbamoylamino)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 205663
• 分子式: C20H23N3O7
• 平均质量: 417.41252
• 单一同位素质量: 417.15360009
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)CCCNC(=O)N)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H23N3O7/c21-20(28)22-8-2-5-15(18(25)26)23-17(24)10-29-11-6-7-13-12-3-1-4-14(12)19(27)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,23,24)(H,25,26)(H3,21,22,28)
• InChIKey: BTRQMHXZOMCQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(carbamoylamino)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: 5-(carbamoylamino)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164261573
• PubChem CID: 3693657

理论计算性质

• Acid pKa: 3.3217714
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0104058
• LogD (pH = 7.4): -3.2696278
• Log P: 0.15177223
• 摩尔折射率: 103.6634 cm^3
• 极化性: 40.129864 Å^3
• 极化表面积: 157.05 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