N-[2-methyl-2-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 694982
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CNc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,24-7-9-25-10-8-24)13-21-19-16-11-15-5-3-4-6-18(15)26-12-17(16)22-14-23-19/h3-6,14H,7-13H2,1-2H3,(H,21,22,23)
• InChIKey: ZRFUNICJLGXWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-(2-methyl-2-morpholin-4-ylpropyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.288462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1168216
• LogD (pH = 7.4): 2.2953005
• Log P: 2.3810887
• 摩尔折射率: 103.613 cm^3
• 极化性: 39.038303 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4