12-methyl-3-(2,4,6-trimethylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206428
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(c2c(cc(cc2C)C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C25H27NO3/c1-14-9-15(2)22(16(3)10-14)26-12-18-11-21-19-7-5-6-8-20(19)25(27)29-24(21)17(4)23(18)28-13-26/h9-11H,5-8,12-13H2,1-4H3
• InChIKey: AEHSHZSJZHBZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-3-(2,4,6-trimethylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 12-methyl-3-(2,4,6-trimethylphenyl)-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262338
• PubChem CID: 1775516

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.570823
• LogD (pH = 7.4): 6.570823
• Log P: 6.570823
• 摩尔折射率: 116.0972 cm^3
• 极化性: 43.753586 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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