6-[(5-hydroxy-4,4-dimethylpentyl)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: 742331
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-19(2,12-23)8-5-9-20-18-21-15-11-25-16-7-4-3-6-13(16)10-14(15)17(24)22-18/h3-4,6-7,23H,5,8-12H2,1-2H3,(H2,20,21,22,24)
• InChIKey: CANVHKXGBBQMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-hydroxy-4,4-dimethylpentyl)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-[(5-hydroxy-4,4-dimethylpentyl)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-[(5-hydroxy-4,4-dimethylpentyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.021396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0191092
• LogD (pH = 7.4): 2.047237
• Log P: 2.056901
• 摩尔折射率: 96.8139 cm^3
• 极化性: 36.941296 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6