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

• ChemBase编号: 514976
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C14H14N4O2/c15-13(19)6-16-14-10-5-9-3-1-2-4-12(9)20-7-11(10)17-8-18-14/h1-4,8H,5-7H2,(H2,15,19)(H,16,17,18)
• InChIKey: HXNRGAAAODPBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5478623
• LogD (pH = 7.4): 0.55474526
• Log P: 0.55483377
• 摩尔折射率: 75.3692 cm^3
• 极化性: 27.728817 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.29
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3