3-[methyl({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl})amino]propane-1,2-diol

• ChemBase编号: 491525
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(C)nc2c1Cc1ccccc1OC2)C)O
• InChI: InChI=1S/C17H21N3O3/c1-11-18-15-10-23-16-6-4-3-5-12(16)7-14(15)17(19-11)20(2)8-13(22)9-21/h3-6,13,21-22H,7-10H2,1-2H3
• InChIKey: PGUOQVLQBZSONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({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]propane-1,2-diol
• IUPAC传统名: 3-[methyl({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]propane-1,2-diol
• 别名: 3-[methyl(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.9848995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7968912
• LogD (pH = 7.4): 1.8573024
• Log P: 1.8581301
• 摩尔折射率: 88.5764 cm^3
• 极化性: 33.20107 Å^3
• 极化表面积: 78.71 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: 2
• Log P: 0.95
• LOG S: -3.42
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4