12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 207128
• 分子式: C26H23NO3
• 平均质量: 397.46572
• 单一同位素质量: 397.1677936
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C2c3c(CCC2)cccc3)C1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)C1CCCc2c1cccc2
• InChI: InChI=1S/C26H23NO3/c1-16-24-18(13-22-20-10-4-5-11-21(20)26(28)30-25(16)22)14-27(15-29-24)23-12-6-8-17-7-2-3-9-19(17)23/h2-5,7,9-11,13,23H,6,8,12,14-15H2,1H3
• InChIKey: WODRETOMDXVIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 12-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164263038
• PubChem CID: 3674115

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8188114
• LogD (pH = 7.4): 5.8735714
• Log P: 5.874316
• 摩尔折射率: 116.6211 cm^3
• 极化性: 46.216843 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