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

• ChemBase编号: 212333
• 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)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-17(10-16(14)19)15(2)18(22(26)29-20)11-21(25)23-4-3-5-24-6-8-27-9-7-24/h10,12-13H,3-9,11H2,1-2H3,(H,23,25)
• InChIKey: XSGNMYXFCLNUEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268243
• PubChem CID: 4964671

理论计算性质

• Acid pKa: 14.76078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038849905
• LogD (pH = 7.4): 1.405352
• Log P: 1.5520136
• 摩尔折射率: 109.0143 cm^3
• 极化性: 42.953342 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