1-(2-methoxyethyl)-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)pyrrolidin-2-one

• ChemBase编号: 763423
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O3/c1-13-21-17-12-27-18-6-4-3-5-14(18)9-16(17)20(22-13)23-15-10-19(25)24(11-15)7-8-26-2/h3-6,15H,7-12H2,1-2H3,(H,21,22,23)
• InChIKey: XIZODLQDBZSQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-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)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-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)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.464178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6268363
• LogD (pH = 7.4): 1.696887
• Log P: 1.6978579
• 摩尔折射率: 103.2311 cm^3
• 极化性: 38.664352 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.17
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5