6-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 486670
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C19H22N6O3/c1-24(10-17-23-20-12-25(17)7-8-27-2)19-21-15-11-28-16-6-4-3-5-13(16)9-14(15)18(26)22-19/h3-6,12H,7-11H2,1-2H3,(H,21,22,26)
• InChIKey: IQZTVEUECVVMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9705305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13132504
• LogD (pH = 7.4): 0.12921862
• Log P: 0.13953276
• 摩尔折射率: 105.8864 cm^3
• 极化性: 38.823364 Å^3
• 极化表面积: 93.87 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.78
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 6