N-(3-hydroxypropyl)-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}propanamide

• ChemBase编号: 213898
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-13-14(7-8-21(25)23-9-4-10-24)22(26)28-19-12-20-17(11-16(13)19)15-5-2-3-6-18(15)27-20/h11-12,24H,2-10H2,1H3,(H,23,25)
• InChIKey: BNZJYRQCBFOUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-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}propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-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}propanamide

登记号

• PubChem SID: 164269808
• PubChem CID: 4869103

理论计算性质

• Acid pKa: 15.033898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2092617
• LogD (pH = 7.4): 2.2092626
• Log P: 2.2092626
• 摩尔折射率: 105.2865 cm^3
• 极化性: 41.27456 Å^3
• 极化表面积: 88.77 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