N-ethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 444094
• 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)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c1-3-21-20(25)15-8-9-24(11-15)19-16-10-14-6-4-5-7-18(14)26-12-17(16)22-13(2)23-19/h4-7,15H,3,8-12H2,1-2H3,(H,21,25)
• InChIKey: SPZOWTIOEIIJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1331835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6985655
• LogD (pH = 7.4): 2.7576613
• Log P: 2.7584696
• 摩尔折射率: 101.416 cm^3
• 极化性: 37.955326 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3