6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 704928
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C19H19N5O2S/c25-17-14-11-13-3-1-2-4-16(13)26-12-15(14)21-18(22-17)23-6-8-24(9-7-23)19-20-5-10-27-19/h1-5,10H,6-9,11-12H2,(H,21,22,25)
• InChIKey: IPKQGIIFUVPMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.973478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3080175
• LogD (pH = 7.4): 2.315013
• Log P: 2.3253968
• 摩尔折射率: 104.0659 cm^3
• 极化性: 38.606876 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2