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

• ChemBase编号: 211460
• 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(c(c(o1)C)C)c2)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-14-16(3)29-20-13-21-19(12-18(14)20)15(2)17(23(27)30-21)4-5-22(26)24-6-7-25-8-10-28-11-9-25/h12-13H,4-11H2,1-3H3,(H,24,26)
• InChIKey: FHUFRTBXOAPPIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267370
• PubChem CID: 4838374

理论计算性质

• Acid pKa: 15.179271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3410946
• LogD (pH = 7.4): 2.108403
• Log P: 2.136184
• 摩尔折射率: 113.8996 cm^3
• 极化性: 44.715553 Å^3
• 极化表面积: 81.01 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