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

• ChemBase编号: 536195
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCC1OCCCC1
• Canonical SMILES: Cc1nc(NCCC2CCCCO2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-22-18-13-25-19-8-3-2-6-15(19)12-17(18)20(23-14)21-10-9-16-7-4-5-11-24-16/h2-3,6,8,16H,4-5,7,9-13H2,1H3,(H,21,22,23)
• InChIKey: JSXXWTCDGOSGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(oxan-2-yl)ethyl]-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: 6-methyl-N-[2-(oxan-2-yl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2680225
• LogD (pH = 7.4): 3.344463
• Log P: 3.345531
• 摩尔折射率: 99.8079 cm^3
• 极化性: 37.43421 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.61
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4