6-[(2-hydroxy-2-methylpropyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 543239
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(O)(C)C
• Canonical SMILES: O=c1[nH]c(NCC(O)(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H19N3O3/c1-16(2,21)9-17-15-18-12-8-22-13-6-4-3-5-10(13)7-11(12)14(20)19-15/h3-6,21H,7-9H2,1-2H3,(H2,17,18,19,20)
• InChIKey: TXRNEPGUXAXUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxy-2-methylpropyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-[(2-hydroxy-2-methylpropyl)amino]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-[(2-hydroxy-2-methylpropyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.01643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9640983
• LogD (pH = 7.4): 0.97962314
• Log P: 0.98918796
• 摩尔折射率: 82.8902 cm^3
• 极化性: 31.429195 Å^3
• 极化表面积: 82.95 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: 3
• Log P: 1.45
• LOG S: -2.64
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3