N,N-dimethyl-4-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)butanamide

• ChemBase编号: 763749
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O3/c1-22(2)16(23)8-5-9-19-18-20-14-11-25-15-7-4-3-6-12(15)10-13(14)17(24)21-18/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,20,21,24)
• InChIKey: FKGQVBGQMDVCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)butanamide
• IUPAC传统名: N,N-dimethyl-4-({4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-6-yl}amino)butanamide
• 别名: N,N-dimethyl-4-[(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 9.021349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59247845
• LogD (pH = 7.4): 0.6166057
• Log P: 0.626205
• 摩尔折射率: 94.6955 cm^3
• 极化性: 35.70591 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.5
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5