(1S,9R)-11-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 217541
• 分子式: C32H28N2O5
• 平均质量: 520.57512
• 单一同位素质量: 520.19982201
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(c5c(oc4=O)cc4c(c(co4)c4ccccc4)c5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C32H28N2O5/c1-19-23(10-11-30(35)33-15-20-12-22(17-33)27-8-5-9-31(36)34(27)16-20)32(37)39-29-14-28-25(13-24(19)29)26(18-38-28)21-6-3-2-4-7-21/h2-9,13-14,18,20,22H,10-12,15-17H2,1H3
• InChIKey: DVPVMSXVKTVDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164273451
• PubChem CID: 16407546

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4069748
• LogD (pH = 7.4): 3.4069834
• Log P: 3.4069834
• 摩尔折射率: 148.8829 cm^3
• 极化性: 58.40758 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds