3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide

• ChemBase编号: 219389
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H26N2O4/c1-15-14-32-24-12-25-22(11-21(15)24)17(3)19(27(31)33-25)8-9-26(30)29-16(2)10-18-13-28-23-7-5-4-6-20(18)23/h4-7,11-14,16,28H,8-10H2,1-3H3,(H,29,30)
• InChIKey: YCRHJSMMXCBOEV-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-[1-(1H-indol-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide

登记号

• PubChem SID: 164275299
• PubChem CID: 16409292

理论计算性质

• Acid pKa: 15.232096
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.664949
• LogD (pH = 7.4): 4.66495
• Log P: 4.66495
• 摩尔折射率: 126.5292 cm^3
• 极化性: 50.75617 Å^3
• 极化表面积: 84.33 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