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)methyl]pyrrolidin-2-one

• ChemBase编号: 754263
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H26N4O3/c1-14-23-18-13-28-19-6-4-3-5-16(19)10-17(18)21(24-14)22-11-15-9-20(26)25(12-15)7-8-27-2/h3-6,15H,7-13H2,1-2H3,(H,22,23,24)
• InChIKey: YKRBZZNRWCCNQQ-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)methyl]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)methyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.545785
• LogD (pH = 7.4): 1.6219684
• Log P: 1.6230321
• 摩尔折射率: 108.3251 cm^3
• 极化性: 40.501347 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6