4-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-propylpyrrolidin-2-one

• ChemBase编号: 605345
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O2/c1-2-7-23-10-14(9-18(23)24)22-19-15-8-13-5-3-4-6-17(13)25-11-16(15)20-12-21-19/h3-6,12,14H,2,7-11H2,1H3,(H,20,21,22)
• InChIKey: BBKUXPPMOGRFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}-1-propylpyrrolidin-2-one
• 别名: 4-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.182308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9992194
• LogD (pH = 7.4): 2.0066752
• Log P: 2.006771
• 摩尔折射率: 96.8358 cm^3
• 极化性: 36.192635 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4