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

• ChemBase编号: 213123
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-13-16(4)29-21-15(3)22-18(11-17(13)21)14(2)19(23(27)30-22)12-20(26)24-5-6-25-7-9-28-10-8-25/h11H,5-10,12H2,1-4H3,(H,24,26)
• InChIKey: PWNKTRPZZIHBOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269033
• PubChem CID: 4966640

理论计算性质

• Acid pKa: 14.728139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3812963
• LogD (pH = 7.4): 2.1750717
• Log P: 2.2050366
• 摩尔折射率: 114.3398 cm^3
• 极化性: 44.640327 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