12-methyl-3-[4-(propan-2-yl)phenyl]-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 200874
• 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(C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2)C
• InChI: InChI=1S/C25H27NO3/c1-15(2)17-8-10-19(11-9-17)26-13-18-12-22-20-6-4-5-7-21(20)25(27)29-24(22)16(3)23(18)28-14-26/h8-12,15H,4-7,13-14H2,1-3H3
• InChIKey: OSDLQWOTUMMDJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256784
• PubChem CID: 1805806

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2755685
• LogD (pH = 7.4): 6.2755685
• Log P: 6.2755685
• 摩尔折射率: 115.1644 cm^3
• 极化性: 43.90789 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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