6-[4-(3-methoxypropyl)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: 449037
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H26N4O3/c1-26-12-4-7-23-8-10-24(11-9-23)20-21-17-14-27-18-6-3-2-5-15(18)13-16(17)19(25)22-20/h2-3,5-6H,4,7-14H2,1H3,(H,21,22,25)
• InChIKey: CTYJNRWBKCQXNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 70.69 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.020314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3844537
• LogD (pH = 7.4): 0.38929173
• Log P: 0.75989795
• 摩尔折射率: 104.7946 cm^3
• 极化性: 39.65622 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5