3-[(2-chloro-6-fluorophenyl)methyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206424
• 分子式: C23H17ClFNO3
• 平均质量: 409.8373832
• 单一同位素质量: 409.08809931
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(Cc2c(Cl)cccc2F)C1
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C23H17ClFNO3/c1-13-21-14(9-17-15-5-2-3-6-16(15)23(27)29-22(13)17)10-26(12-28-21)11-18-19(24)7-4-8-20(18)25/h2-9H,10-12H2,1H3
• InChIKey: RLWBVWMVAWYIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-6-fluorophenyl)methyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-[(2-chloro-6-fluorophenyl)methyl]-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262334
• PubChem CID: 1775505

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6318703
• LogD (pH = 7.4): 5.632265
• Log P: 5.63227
• 摩尔折射率: 109.4605 cm^3
• 极化性: 42.978157 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