4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholine-2-carboxamide

• ChemBase编号: 817238
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12c(N3CC(C(=O)N)OCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NC(=O)C1OCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H18N4O3/c18-16(22)15-8-21(5-6-23-15)17-12-7-11-3-1-2-4-14(11)24-9-13(12)19-10-20-17/h1-4,10,15H,5-9H2,(H2,18,22)
• InChIKey: ODPDGMGEKDXCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholine-2-carboxamide
• IUPAC传统名: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholine-2-carboxamide
• 别名: 4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)morpholine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.83
• 极化表面积: 90.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.912492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1778258
• LogD (pH = 7.4): 1.1834828
• Log P: 1.1835554
• 摩尔折射率: 88.4238 cm^3
• 极化性: 33.23321 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 2