butyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate

• ChemBase编号: 206714
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(C(=O)OCCCC)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C30H29NO6/c1-4-5-14-35-30(33)21-6-10-23(11-7-21)31-17-22-15-26-25(20-8-12-24(34-3)13-9-20)16-27(32)37-29(26)19(2)28(22)36-18-31/h6-13,15-16H,4-5,14,17-18H2,1-3H3
• InChIKey: VUWYBOJCHOOQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate
• IUPAC传统名: butyl 4-[6-(4-methoxyphenyl)-10-methyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl]benzoate

登记号

• PubChem SID: 164262624
• PubChem CID: 1776964

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.513106
• LogD (pH = 7.4): 6.513106
• Log P: 6.513106
• 摩尔折射率: 150.8495 cm^3
• 极化性: 53.867664 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8
• 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