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

• ChemBase编号: 729765
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CC(NC(=O)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O2/c1-12(23)21-14-6-7-22(9-14)18-15-8-13-4-2-3-5-17(13)24-10-16(15)19-11-20-18/h2-5,11,14H,6-10H2,1H3,(H,21,23)
• InChIKey: ICDWPBMYPDAELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4829324
• LogD (pH = 7.4): 1.4890449
• Log P: 1.4891235
• 摩尔折射率: 91.6574 cm^3
• 极化性: 34.3538 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2