N-[2-(morpholin-4-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211046
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCN1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O5/c1-13-12-28-20-15(3)21-17(10-16(13)20)14(2)18(22(26)29-21)11-19(25)23-4-5-24-6-8-27-9-7-24/h10,12H,4-9,11H2,1-3H3,(H,23,25)
• InChIKey: SBAKERJJRJRABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164266956
• PubChem CID: 4837416

理论计算性质

• Acid pKa: 14.745612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1817349
• LogD (pH = 7.4): 1.9755105
• Log P: 2.0054753
• 摩尔折射率: 109.1901 cm^3
• 极化性: 42.87838 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5
• 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