3-[(4-fluorophenyl)methyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 204062
• 分子式: C23H18FNO3
• 平均质量: 375.3923232
• 单一同位素质量: 375.12707166
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18FNO3/c1-14-21-16(12-25(13-27-21)11-15-6-8-17(24)9-7-15)10-20-18-4-2-3-5-19(18)23(26)28-22(14)20/h2-10H,11-13H2,1H3
• InChIKey: FSHABDYCVSYYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259972
• PubChem CID: 1767659

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0253
• LogD (pH = 7.4): 5.028188
• Log P: 5.0282254
• 摩尔折射率: 104.6557 cm^3
• 极化性: 41.106014 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