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

• ChemBase编号: 211911
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)
• InChIKey: FRQPPMMXJRFDLM-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-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164267821
• PubChem CID: 4839381

理论计算性质

• Acid pKa: 15.169295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1415334
• LogD (pH = 7.4): 1.9088416
• Log P: 1.9366226
• 摩尔折射率: 108.7499 cm^3
• 极化性: 42.95341 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