6-(2,2-diethylmorpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 678635
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H25N3O3/c1-3-20(4-2)13-23(9-10-26-20)19-21-16-12-25-17-8-6-5-7-14(17)11-15(16)18(24)22-19/h5-8H,3-4,9-13H2,1-2H3,(H,21,22,24)
• InChIKey: XYUCNACFEYSAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-diethylmorpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-(2,2-diethylmorpholin-4-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(2,2-diethylmorpholin-4-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.969227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7488263
• LogD (pH = 7.4): 2.7572978
• Log P: 2.7678103
• 摩尔折射率: 100.0151 cm^3
• 极化性: 38.1276 Å^3
• 极化表面积: 63.16 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: 3.16
• LOG S: -4.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3