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

• ChemBase编号: 217908
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C28H30N2O5/c1-19-21(8-9-27(31)29-10-5-11-30-12-14-33-15-13-30)28(32)35-26-17-25-23(16-22(19)26)24(18-34-25)20-6-3-2-4-7-20/h2-4,6-7,16-18H,5,8-15H2,1H3,(H,29,31)
• InChIKey: QMIOXGORPSMOCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273818
• PubChem CID: 16407897

理论计算性质

• Acid pKa: 15.468153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6172216
• LogD (pH = 7.4): 2.9837246
• Log P: 3.1303864
• 摩尔折射率: 133.7103 cm^3
• 极化性: 53.99473 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8
• 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