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

• ChemBase编号: 201034
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H25NO4/c1-15-22-17(11-21-19-5-3-4-6-20(19)24(26)29-23(15)21)13-25(14-28-22)12-16-7-9-18(27-2)10-8-16/h7-11H,3-6,12-14H2,1-2H3
• InChIKey: QTGDHEUBXFTHJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256944
• PubChem CID: 1758860

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6543937
• LogD (pH = 7.4): 4.7055483
• Log P: 4.7062407
• 摩尔折射率: 111.5509 cm^3
• 极化性: 43.201725 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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