4-({6-methyl-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: 699411
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c1-3-8-24-11-15(10-19(24)25)23-20-16-9-14-6-4-5-7-18(14)26-12-17(16)21-13(2)22-20/h4-7,15H,3,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: OQRIEIBHFYJRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-methyl-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-({6-methyl-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
• 别名: 4-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.464285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.588873
• LogD (pH = 7.4): 2.6589456
• Log P: 2.6599169
• 摩尔折射率: 101.4602 cm^3
• 极化性: 37.955727 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: 2.43
• LOG S: -4.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4