3-(4-chlorophenyl)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

• ChemBase编号: 201337
• 分子式: C28H26ClNO6
• 平均质量: 507.96214
• 单一同位素质量: 507.14486524
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C28H26ClNO6/c1-15-18(10-11-26(31)30-22(27(32)33)12-16-6-8-17(29)9-7-16)28(34)36-24-14-25-21(13-20(15)24)19-4-2-3-5-23(19)35-25/h6-9,13-14,22H,2-5,10-12H2,1H3,(H,30,31)(H,32,33)
• InChIKey: HEKZLQORAIWURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164257247
• PubChem CID: 3678866

理论计算性质

• Acid pKa: 3.509701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.164158
• LogD (pH = 7.4): 1.7740527
• Log P: 5.1465235
• 摩尔折射率: 134.1311 cm^3
• 极化性: 52.641117 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds