6-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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: 329437
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C17H17N5O3/c1-10-18-15(25-21-10)8-22(2)17-19-13-9-24-14-6-4-3-5-11(14)7-12(13)16(23)20-17/h3-6H,7-9H2,1-2H3,(H,19,20,23)
• InChIKey: XLDZYSISKIQZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.969201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8726513
• LogD (pH = 7.4): 1.8667527
• Log P: 1.8773763
• 摩尔折射率: 92.0157 cm^3
• 极化性: 33.639412 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 3