6-methyl-4-(pyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 578892
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCCC1)cccc3
• InChI: InChI=1S/C17H19N3O/c1-12-18-15-11-21-16-7-3-2-6-13(16)10-14(15)17(19-12)20-8-4-5-9-20/h2-3,6-7H,4-5,8-11H2,1H3
• InChIKey: RXSMPZFTQGYONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(pyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 6-methyl-4-(pyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-pyrrolidin-1-yl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4955802
• LogD (pH = 7.4): 3.5555618
• Log P: 3.5563831
• 摩尔折射率: 83.8626 cm^3
• 极化性: 31.216406 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.6
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1