3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 213578
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H28N2O5/c1-15-14-29-20-13-21-19(12-18(15)20)16(2)17(23(27)30-21)4-5-22(26)24-6-3-7-25-8-10-28-11-9-25/h12-14H,3-11H2,1-2H3,(H,24,26)
• InChIKey: VSYKDZOBACWREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(morpholin-4-yl)propyl]propanamide

登记号

• PubChem SID: 164269488
• PubChem CID: 4868500

理论计算性质

• Acid pKa: 15.26972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4834176
• LogD (pH = 7.4): 1.8499206
• Log P: 1.9965823
• 摩尔折射率: 113.6153 cm^3
• 极化性: 44.79334 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7
• 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