N-(3-butoxypropyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 198238
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCOCCCC
• Canonical SMILES: CCCCOCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H29NO5/c1-4-5-10-27-11-6-9-24-22(25)8-7-17-16(3)19-12-18-15(2)14-28-20(18)13-21(19)29-23(17)26/h12-14H,4-11H2,1-3H3,(H,24,25)
• InChIKey: PLHUVYRETQTFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(3-butoxypropyl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164254148
• PubChem CID: 1752750

理论计算性质

• Acid pKa: 15.325653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4733608
• LogD (pH = 7.4): 3.4733617
• Log P: 3.4733617
• 摩尔折射率: 111.4388 cm^3
• 极化性: 43.992683 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 10
• 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