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

• ChemBase编号: 673461
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(N(CC3CN(C(=O)C3)CC)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H24N4O2/c1-3-24-11-14(8-19(24)25)10-23(2)20-16-9-15-6-4-5-7-18(15)26-12-17(16)21-13-22-20/h4-7,13-14H,3,8-12H2,1-2H3
• InChIKey: XSUKXLIWWCAUQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0016017
• LogD (pH = 7.4): 2.0082757
• Log P: 2.0083616
• 摩尔折射率: 101.6406 cm^3
• 极化性: 38.03148 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.96
• LOG S: -4.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4