(4-{[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]methyl}oxan-4-yl)methanol

• ChemBase编号: 705207
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H27N3O3/c1-15-22-18-12-27-19-6-4-3-5-16(19)11-17(18)20(23-15)24(2)13-21(14-25)7-9-26-10-8-21/h3-6,25H,7-14H2,1-2H3
• InChIKey: ZSCBKXLUIRJRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[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]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[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]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.633687
• LogD (pH = 7.4): 2.696476
• Log P: 2.6973386
• 摩尔折射率: 105.7879 cm^3
• 极化性: 39.901356 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 1.9
• LOG S: -4.63
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4