6-(4-methanesulfonylpiperazin-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: 679103
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-26(23,24)21-8-6-20(7-9-21)17-18-14-11-25-15-5-3-2-4-12(15)10-13(14)16(22)19-17/h2-5H,6-11H2,1H3,(H,18,19,22)
• InChIKey: VUTUXKOQCGZMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonylpiperazin-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-methanesulfonylpiperazin-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-(methylsulfonyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.973372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20195647
• LogD (pH = 7.4): -0.1971889
• Log P: -0.18683295
• 摩尔折射率: 96.7579 cm^3
• 极化性: 37.295464 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1