12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 212131
• 分子式: C22H16N2OS
• 平均质量: 356.44024
• 单一同位素质量: 356.09833414
• SMILES: N12C(c3c(C(C2)c2sccc2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CC(c1cccs1)c1c2[nH]c2c1cccc2
• InChI: InChI=1S/C22H16N2OS/c25-22-14-7-2-1-6-13(14)21-20-19(15-8-3-4-9-17(15)23-20)16(12-24(21)22)18-10-5-11-26-18/h1-11,16,21,23H,12H2
• InChIKey: ROAFZKVQEMKIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164268041
• PubChem CID: 4839846

理论计算性质

• Acid pKa: 14.031341
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.277015
• LogD (pH = 7.4): 4.277015
• Log P: 4.2770157
• 摩尔折射率: 103.5525 cm^3
• 极化性: 40.272095 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 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