9-methyl-4-[(4-methylphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 199474
• 分子式: C24H21NO3
• 平均质量: 371.42844
• 单一同位素质量: 371.15214354
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C24H21NO3/c1-15-7-9-17(10-8-15)12-25-13-20-21(27-14-25)11-16(2)22-18-5-3-4-6-19(18)24(26)28-23(20)22/h3-11H,12-14H2,1-2H3
• InChIKey: RLHXRKFGMHBBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-4-[(4-methylphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 9-methyl-4-[(4-methylphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164255384
• PubChem CID: 1803616

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3917136
• LogD (pH = 7.4): 5.398853
• Log P: 5.398945
• 摩尔折射率: 109.4805 cm^3
• 极化性: 43.262573 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