3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide

• ChemBase编号: 369917
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CCN(CCC(=O)N)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N5O2/c20-18(25)5-6-23-7-9-24(10-8-23)19-15-11-14-3-1-2-4-17(14)26-12-16(15)21-13-22-19/h1-4,13H,5-12H2,(H2,20,25)
• InChIKey: KTAROIDRQJTWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)propanamide
• 别名: 3-[4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.640685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7362683
• LogD (pH = 7.4): 0.91042536
• Log P: 1.2742318
• 摩尔折射率: 100.3535 cm^3
• 极化性: 37.720745 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.28
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4