(1S,9R)-11-(2-{[3-(4-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 217429
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2c(c3c(c(=O)c(co3)c3ccc(cc3)OC)cc2)C)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2C)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H30N2O5/c1-19-27(11-10-24-29(34)25(18-37-30(19)24)21-6-8-23(35-2)9-7-21)36-13-12-31-15-20-14-22(17-31)26-4-3-5-28(33)32(26)16-20/h3-11,18,20,22H,12-17H2,1-2H3
• InChIKey: DBRSMOLDMNDUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{[3-(4-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(2-{[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164273339
• PubChem CID: 16407466

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3007439
• LogD (pH = 7.4): 3.0016243
• Log P: 3.4673166
• 摩尔折射率: 143.9618 cm^3
• 极化性: 54.233654 Å^3
• 极化表面积: 68.31 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