6-(pyrrolidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 550304
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCCC1
• InChI: InChI=1S/C16H17N3O2/c20-15-12-9-11-5-1-2-6-14(11)21-10-13(12)17-16(18-15)19-7-3-4-8-19/h1-2,5-6H,3-4,7-10H2,(H,17,18,20)
• InChIKey: YBOSDGYCEUBQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-yl)-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-(pyrrolidin-1-yl)-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-pyrrolidin-1-yl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6048558
• LogD (pH = 7.4): 1.6391772
• Log P: 1.6499118
• 摩尔折射率: 80.3766 cm^3
• 极化性: 30.067196 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.05
• LOG S: -3.02
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1