6-{methyl[(3-propyl-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: 343750
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H21N5O3/c1-3-6-16-21-17(27-23-16)10-24(2)19-20-14-11-26-15-8-5-4-7-12(15)9-13(14)18(25)22-19/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,22,25)
• InChIKey: OSFUGXSYFLMLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(3-propyl-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-propyl-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-propyl-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: 8.969196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9426231
• LogD (pH = 7.4): 2.9359744
• Log P: 2.9465854
• 摩尔折射率: 101.2436 cm^3
• 极化性: 37.302467 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5