6-(4-butylpiperazin-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: 730323
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H26N4O2/c1-2-3-8-23-9-11-24(12-10-23)20-21-17-14-26-18-7-5-4-6-15(18)13-16(17)19(25)22-20/h4-7H,2-3,8-14H2,1H3,(H,21,22,25)
• InChIKey: IYSJQTHVDNURHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.059689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32519126
• LogD (pH = 7.4): 1.4605021
• Log P: 2.0740895
• 摩尔折射率: 102.7593 cm^3
• 极化性: 38.9545 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4