N-(furan-2-ylmethyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 212610
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1occc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H21NO5/c1-12-11-27-20-14(3)21-18(9-17(12)20)13(2)16(22(25)28-21)6-7-19(24)23-10-15-5-4-8-26-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,24)
• InChIKey: KUBZQJIIAYDSKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268520
• PubChem CID: 4965369

理论计算性质

• Acid pKa: 13.361069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4346194
• LogD (pH = 7.4): 3.4346192
• Log P: 3.4346197
• 摩尔折射率: 103.701 cm^3
• 极化性: 40.47651 Å^3
• 极化表面积: 81.68 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